N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide

C27H22ClF2N5O3 — CID 163373415

IUPACN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1cc3c(F)cc(F)cc3[nH]1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C27H22ClF2N5O3/c28-14-3-4-20-18(6-14)27(26(38)34-20)10-16(11-31)35(12-27)25(37)23(5-13-1-2-13)33-24(36)22-9-17-19(30)7-15(29)8-21(17)32-22/h3-4,6-9,13,16,23,32H,1-2,5,10,12H2,(H,33,36)(H,34,38)/t16-,23-,27-/m0/s1
InChIKeyKEMYKSSQQDXSNN-DIJZJMTMSA-N
MW537.95 g/mol
LogP4.01
Rot. Bonds5

About N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide (PubChem CID 163373415) has the molecular formula C27H22ClF2N5O3 and a molecular weight of 537.95 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide
PubChem CID163373415
Molecular FormulaC27H22ClF2N5O3
Molecular Weight537.95 g/mol
Exact Mass537.14
IUPAC NameN-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1cc3c(F)cc(F)cc3[nH]1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C27H22ClF2N5O3/c28-14-3-4-20-18(6-14)27(26(38)34-20)10-16(11-31)35(12-27)25(37)23(5-13-1-2-13)33-24(36)22-9-17-19(30)7-15(29)8-21(17)32-22/h3-4,6-9,13,16,23,32H,1-2,5,10,12H2,(H,33,36)(H,34,38)/t16-,23-,27-/m0/s1
InChIKeyKEMYKSSQQDXSNN-DIJZJMTMSA-N
XLogP4.01
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide (CID 163373415) is N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide is N#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC1CC1)NC(=O)c1cc3c(F)cc(F)cc3[nH]1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide?
The InChIKey is KEMYKSSQQDXSNN-DIJZJMTMSA-N. The full InChI is InChI=1S/C27H22ClF2N5O3/c28-14-3-4-20-18(6-14)27(26(38)34-20)10-16(11-31)35(12-27)25(37)23(5-13-1-2-13)33-24(36)22-9-17-19(30)7-15(29)8-21(17)32-22/h3-4,6-9,13,16,23,32H,1-2,5,10,12H2,(H,33,36)(H,34,38)/t16-,23-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide has a molecular weight of 537.95 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 163373415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).