N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine

C19H17F2N5 — CID 155519760

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2ccc3ccc(N[C@@H](C)c4ccc(F)cc4F)nc32)n[nH]1
InChIInChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyZOJAFLMQBSPHIW-LBPRGKRZSA-N
MW353.38 g/mol
LogP4.51
Rot. Bonds4

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 155519760) has the molecular formula C19H17F2N5 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
PubChem CID155519760
Molecular FormulaC19H17F2N5
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2ccc3ccc(N[C@@H](C)c4ccc(F)cc4F)nc32)n[nH]1
InChIInChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyZOJAFLMQBSPHIW-LBPRGKRZSA-N
XLogP4.51
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine (CID 155519760) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine is Cc1cc(-n2ccc3ccc(N[C@@H](C)c4ccc(F)cc4F)nc32)n[nH]1.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is ZOJAFLMQBSPHIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 353.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 155519760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).