N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate — IUPAC name, SMILES, InChIKey & properties

Name: N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate

N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate (PubChem CID 158983031) has the molecular formula C77H89F9N12O9 and a molecular weight of 1497.62 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate.

Molecular Properties

Compound Name	N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate
PubChem CID	158983031
Molecular Formula	C77H89F9N12O9
Molecular Weight	1497.62 g/mol
Exact Mass	1496.67
IUPAC Name	N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate
SMILES	C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3cccnn3)CC2)cc1)C(F)(F)F
InChI	InChI=1S/C26H31F3N4O3.C26H29F3N4O2.C25H29F3N4O4/c1-24(36,26(27,28)29)18-4-2-17(3-5-18)23(35)33(19-6-7-19)20-8-11-25(12-9-20,13-10-22(30)34)21-16-31-14-15-32-21;1-24(35,26(27,28)29)19-5-3-18(4-6-19)23(34)33(20-7-8-20)21-9-12-25(13-10-21,11-2-14-30)22-17-31-15-16-32-22;1-23(35,25(26,27)28)17-6-4-16(5-7-17)21(33)32(18-8-9-18)19-10-12-24(13-11-19,15-36-22(29)34)20-3-2-14-30-31-20/h2-5,14-16,19-20,36H,6-13H2,1H3,(H2,30,34);3-6,15-17,20-21,35H,2,7-13H2,1H3;2-7,14,18-19,35H,8-13,15H2,1H3,(H2,29,34)/t20?,24-,25?;21?,24-,25?;19?,23-,24?/m000/s1
InChIKey	JPFVAFLGCGPCFX-PSWQFBGJSA-N
XLogP	12.86
TPSA	318.16 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.62
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Analyze N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate?

The IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate (CID 158983031) is N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate.

What is the SMILES notation for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate?

The canonical SMILES for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3cccnn3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate?

The InChIKey is JPFVAFLGCGPCFX-PSWQFBGJSA-N. The full InChI is InChI=1S/C26H31F3N4O3.C26H29F3N4O2.C25H29F3N4O4/c1-24(36,26(27,28)29)18-4-2-17(3-5-18)23(35)33(19-6-7-19)20-8-11-25(12-9-20,13-10-22(30)34)21-16-31-14-15-32-21;1-24(35,26(27,28)29)19-5-3-18(4-6-19)23(34)33(20-7-8-20)21-9-12-25(13-10-21,11-2-14-30)22-17-31-15-16-32-22;1-23(35,25(26,27)28)17-6-4-16(5-7-17)21(33)32(18-8-9-18)19-10-12-24(13-11-19,15-36-22(29)34)20-3-2-14-30-31-20/h2-5,14-16,19-20,36H,6-13H2,1H3,(H2,30,34);3-6,15-17,20-21,35H,2,7-13H2,1H3;2-7,14,18-19,35H,8-13,15H2,1H3,(H2,29,34)/t20?,24-,25?;21?,24-,25?;19?,23-,24?/m000/s1.

What are the key properties of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate?

Where does this data come from?

All data for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-3-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 158983031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).