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

C18H18ClFN6O — CID 46838046

IUPACN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESN[C@]1(CNC(=O)c2ccc(F)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H18ClFN6O/c19-13-7-22-15-14(13)16(25-10-24-15)26-6-5-18(21,9-26)8-23-17(27)11-1-3-12(20)4-2-11/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
InChIKeyCIUDTEMUAJXOJA-SFHVURJKSA-N
MW388.83 g/mol
LogP2.09
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide (PubChem CID 46838046) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
PubChem CID46838046
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide
SMILESN[C@]1(CNC(=O)c2ccc(F)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H18ClFN6O/c19-13-7-22-15-14(13)16(25-10-24-15)26-6-5-18(21,9-26)8-23-17(27)11-1-3-12(20)4-2-11/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
InChIKeyCIUDTEMUAJXOJA-SFHVURJKSA-N
XLogP2.09
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.09
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]-4-fluorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide (CID 46838046) is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide.
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]-4-fluorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide is N[C@]1(CNC(=O)c2ccc(F)cc2)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]-4-fluorobenzamide?
The InChIKey is CIUDTEMUAJXOJA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-13-7-22-15-14(13)16(25-10-24-15)26-6-5-18(21,9-26)8-23-17(27)11-1-3-12(20)4-2-11/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/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]-4-fluorobenzamide?
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 388.83 g/mol, XLogP of 2.09, 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]-4-fluorobenzamide is sourced from PubChem (CID 46838046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).