N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide

C19H16ClF2N7O — CID 69237595

IUPACN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cc(F)c(F)cc4Cl)C3)c12
InChIInChI=1S/C19H16ClF2N7O/c20-12-4-14(22)13(21)3-11(12)18(30)26-7-19(24)1-2-29(8-19)17-15-10(5-23)6-25-16(15)27-9-28-17/h3-4,6,9H,1-2,7-8,24H2,(H,26,30)(H,25,27,28)/t19-/m0/s1
InChIKeyLBISODQIYDHMJV-IBGZPJMESA-N
MW431.83 g/mol
LogP2.10
Rot. Bonds4

About N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide

N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 69237595) has the molecular formula C19H16ClF2N7O and a molecular weight of 431.83 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide
PubChem CID69237595
Molecular FormulaC19H16ClF2N7O
Molecular Weight431.83 g/mol
Exact Mass431.11
IUPAC NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cc(F)c(F)cc4Cl)C3)c12
InChIInChI=1S/C19H16ClF2N7O/c20-12-4-14(22)13(21)3-11(12)18(30)26-7-19(24)1-2-29(8-19)17-15-10(5-23)6-25-16(15)27-9-28-17/h3-4,6,9H,1-2,7-8,24H2,(H,26,30)(H,25,27,28)/t19-/m0/s1
InChIKeyLBISODQIYDHMJV-IBGZPJMESA-N
XLogP2.10
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide with MolForge

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Related Compounds

4-[3-amino-3-[(4-chloroanilino)methyl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 59671685
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
CID 69163097
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluoro-2-methylbenzamide
CID 69186625
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzamide
CID 69237839
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
CID 25061501
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905
4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 177211787
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 69188066
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 69163096
4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 177211836
N-[[(3S)-3-amino-1-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
CID 89444889
3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 59671658

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide (CID 69237595) is N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide is N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4cc(F)c(F)cc4Cl)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is LBISODQIYDHMJV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16ClF2N7O/c20-12-4-14(22)13(21)3-11(12)18(30)26-7-19(24)1-2-29(8-19)17-15-10(5-23)6-25-16(15)27-9-28-17/h3-4,6,9H,1-2,7-8,24H2,(H,26,30)(H,25,27,28)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide?
N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 431.83 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 69237595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).