(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H29ClFN5O4 — CID 118322375

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C29H29ClFN5O4/c1-15(37)21-13-35(23-8-7-19(11-20(21)23)34-29(40)33-18-5-6-18)14-26(38)36-24-9-17(24)10-25(36)28(39)32-12-16-3-2-4-22(30)27(16)31/h2-4,7-8,11,13,17-18,24-25H,5-6,9-10,12,14H2,1H3,(H,32,39)(H2,33,34,40)/t17-,24-,25+/m1/s1
InChIKeyKQERQVMMWCKSAT-JHTITAFHSA-N
MW566.03 g/mol
LogP4.23
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118322375) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118322375
Molecular FormulaC29H29ClFN5O4
Molecular Weight566.03 g/mol
Exact Mass565.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NC3CC3)cc12
InChIInChI=1S/C29H29ClFN5O4/c1-15(37)21-13-35(23-8-7-19(11-20(21)23)34-29(40)33-18-5-6-18)14-26(38)36-24-9-17(24)10-25(36)28(39)32-12-16-3-2-4-22(30)27(16)31/h2-4,7-8,11,13,17-18,24-25H,5-6,9-10,12,14H2,1H3,(H,32,39)(H2,33,34,40)/t17-,24-,25+/m1/s1
InChIKeyKQERQVMMWCKSAT-JHTITAFHSA-N
XLogP4.23
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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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-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118322375) is (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-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)NCc2cccc(Cl)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-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KQERQVMMWCKSAT-JHTITAFHSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-15(37)21-13-35(23-8-7-19(11-20(21)23)34-29(40)33-18-5-6-18)14-26(38)36-24-9-17(24)10-25(36)28(39)32-12-16-3-2-4-22(30)27(16)31/h2-4,7-8,11,13,17-18,24-25H,5-6,9-10,12,14H2,1H3,(H,32,39)(H2,33,34,40)/t17-,24-,25+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 566.03 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118322375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).