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

C19H17F2N7O — CID 46838189

IUPACN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIInChI=1S/C19H17F2N7O/c20-12-1-2-13(14(21)5-12)18(29)25-8-19(23)3-4-28(9-19)17-15-11(6-22)7-24-16(15)26-10-27-17/h1-2,5,7,10H,3-4,8-9,23H2,(H,25,29)(H,24,26,27)/t19-/m0/s1
InChIKeyAUXJPQSJHPPESP-IBGZPJMESA-N
MW397.39 g/mol
LogP1.45
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (PubChem CID 46838189) has the molecular formula C19H17F2N7O and a molecular weight of 397.39 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]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
PubChem CID46838189
Molecular FormulaC19H17F2N7O
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIInChI=1S/C19H17F2N7O/c20-12-1-2-13(14(21)5-12)18(29)25-8-19(23)3-4-28(9-19)17-15-11(6-22)7-24-16(15)26-10-27-17/h1-2,5,7,10H,3-4,8-9,23H2,(H,25,29)(H,24,26,27)/t19-/m0/s1
InChIKeyAUXJPQSJHPPESP-IBGZPJMESA-N
XLogP1.45
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-2,4-difluorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (CID 46838189) is N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-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]-2,4-difluorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide is N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)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]-2,4-difluorobenzamide?
The InChIKey is AUXJPQSJHPPESP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17F2N7O/c20-12-1-2-13(14(21)5-12)18(29)25-8-19(23)3-4-28(9-19)17-15-11(6-22)7-24-16(15)26-10-27-17/h1-2,5,7,10H,3-4,8-9,23H2,(H,25,29)(H,24,26,27)/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]-2,4-difluorobenzamide?
N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide has a molecular weight of 397.39 g/mol, XLogP of 1.45, 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]-2,4-difluorobenzamide is sourced from PubChem (CID 46838189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).