(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C39H46F3N5O4 — CID 167585563

IUPAC(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H46F3N5O4/c1-23-13-14-33(39(40,41)42)44-30(23)19-32(50)31-20-38-16-15-28(49)12-6-4-3-5-9-25-17-27(43-26-10-7-8-11-26)18-29-36(24(2)48)45-46(37(25)29)22-35(51)47(31)34(38)21-38/h13-14,17-18,26,31,34,43H,3-12,15-16,19-22H2,1-2H3/t31-,34+,38-/m0/s1
InChIKeyHTICIRFBDBUEBM-BTGGSNCQSA-N
MW705.82 g/mol
LogP7.34
Rot. Bonds6

About (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167585563) has the molecular formula C39H46F3N5O4 and a molecular weight of 705.82 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167585563
Molecular FormulaC39H46F3N5O4
Molecular Weight705.82 g/mol
Exact Mass705.35
IUPAC Name(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H46F3N5O4/c1-23-13-14-33(39(40,41)42)44-30(23)19-32(50)31-20-38-16-15-28(49)12-6-4-3-5-9-25-17-27(43-26-10-7-8-11-26)18-29-36(24(2)48)45-46(37(25)29)22-35(51)47(31)34(38)21-38/h13-14,17-18,26,31,34,43H,3-12,15-16,19-22H2,1-2H3/t31-,34+,38-/m0/s1
InChIKeyHTICIRFBDBUEBM-BTGGSNCQSA-N
XLogP7.34
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167585563) is (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(NC4CCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is HTICIRFBDBUEBM-BTGGSNCQSA-N. The full InChI is InChI=1S/C39H46F3N5O4/c1-23-13-14-33(39(40,41)42)44-30(23)19-32(50)31-20-38-16-15-28(49)12-6-4-3-5-9-25-17-27(43-26-10-7-8-11-26)18-29-36(24(2)48)45-46(37(25)29)22-35(51)47(31)34(38)21-38/h13-14,17-18,26,31,34,43H,3-12,15-16,19-22H2,1-2H3/t31-,34+,38-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 705.82 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(cyclopentylamino)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167585563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).