N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C19H23F2N5O — CID 138561210

IUPACN-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CCN(C[C@@H]3CC3(F)F)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C19H23F2N5O/c20-19(21)10-13(19)11-25-5-7-26(8-6-25)15-9-16(24-18(27)12-1-2-12)23-17-14(15)3-4-22-17/h3-4,9,12-13H,1-2,5-8,10-11H2,(H2,22,23,24,27)/t13-/m0/s1
InChIKeyWZLWWJCFCDKIMB-ZDUSSCGKSA-N
MW375.42 g/mol
LogP2.69
Rot. Bonds5

About N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561210) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561210
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC NameN-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CCN(C[C@@H]3CC3(F)F)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C19H23F2N5O/c20-19(21)10-13(19)11-25-5-7-26(8-6-25)15-9-16(24-18(27)12-1-2-12)23-17-14(15)3-4-22-17/h3-4,9,12-13H,1-2,5-8,10-11H2,(H2,22,23,24,27)/t13-/m0/s1
InChIKeyWZLWWJCFCDKIMB-ZDUSSCGKSA-N
XLogP2.69
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561210) is N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(N2CCN(C[C@@H]3CC3(F)F)CC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is WZLWWJCFCDKIMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F2N5O/c20-19(21)10-13(19)11-25-5-7-26(8-6-25)15-9-16(24-18(27)12-1-2-12)23-17-14(15)3-4-22-17/h3-4,9,12-13H,1-2,5-8,10-11H2,(H2,22,23,24,27)/t13-/m0/s1.
What are the key properties of N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 375.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1S)-2,2-difluorocyclopropyl]methyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).