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

C18H17ClF2N6O — CID 46838191

IUPACN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESN[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H17ClF2N6O/c19-12-6-23-15-14(12)16(26-9-25-15)27-4-3-18(22,8-27)7-24-17(28)11-2-1-10(20)5-13(11)21/h1-2,5-6,9H,3-4,7-8,22H2,(H,24,28)(H,23,25,26)/t18-/m0/s1
InChIKeyNYXVMGDGFFQGFZ-SFHVURJKSA-N
MW406.82 g/mol
LogP2.23
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (PubChem CID 46838191) has the molecular formula C18H17ClF2N6O and a molecular weight of 406.82 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
PubChem CID46838191
Molecular FormulaC18H17ClF2N6O
Molecular Weight406.82 g/mol
Exact Mass406.11
IUPAC NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
SMILESN[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H17ClF2N6O/c19-12-6-23-15-14(12)16(26-9-25-15)27-4-3-18(22,8-27)7-24-17(28)11-2-1-10(20)5-13(11)21/h1-2,5-6,9H,3-4,7-8,22H2,(H,24,28)(H,23,25,26)/t18-/m0/s1
InChIKeyNYXVMGDGFFQGFZ-SFHVURJKSA-N
XLogP2.23
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-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-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide (CID 46838191) is N-[[(3S)-3-amino-1-(5-chloro-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-chloro-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-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide is N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
The InChIKey is NYXVMGDGFFQGFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17ClF2N6O/c19-12-6-23-15-14(12)16(26-9-25-15)27-4-3-18(22,8-27)7-24-17(28)11-2-1-10(20)5-13(11)21/h1-2,5-6,9H,3-4,7-8,22H2,(H,24,28)(H,23,25,26)/t18-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide?
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide has a molecular weight of 406.82 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 46838191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).