(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H27F4N5O5 — CID 118322421

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C29H27F4N5O5/c1-14(39)19-12-37(21-8-7-17(11-18(19)21)35-28(42)34-16-5-6-16)13-25(40)38-22-9-15(22)10-23(38)27(41)36-20-3-2-4-24(26(20)30)43-29(31,32)33/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22-,23+/m1/s1
InChIKeyBDZHROXZSQGSOK-IEKZBVHVSA-N
MW601.56 g/mol
LogP4.79
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118322421) has the molecular formula C29H27F4N5O5 and a molecular weight of 601.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118322421
Molecular FormulaC29H27F4N5O5
Molecular Weight601.56 g/mol
Exact Mass601.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C29H27F4N5O5/c1-14(39)19-12-37(21-8-7-17(11-18(19)21)35-28(42)34-16-5-6-16)13-25(40)38-22-9-15(22)10-23(38)27(41)36-20-3-2-4-24(26(20)30)43-29(31,32)33/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22-,23+/m1/s1
InChIKeyBDZHROXZSQGSOK-IEKZBVHVSA-N
XLogP4.79
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118322421) is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(NC(=O)NC3CC3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BDZHROXZSQGSOK-IEKZBVHVSA-N. The full InChI is InChI=1S/C29H27F4N5O5/c1-14(39)19-12-37(21-8-7-17(11-18(19)21)35-28(42)34-16-5-6-16)13-25(40)38-22-9-15(22)10-23(38)27(41)36-20-3-2-4-24(26(20)30)43-29(31,32)33/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13H2,1H3,(H,36,41)(H2,34,35,42)/t15-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 601.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118322421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).