4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine

C26H27ClF3N5O — CID 54673595

IUPAC4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(N)CC1
InChIInChI=1S/C26H27ClF3N5O/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-33-25-18(19)9-15(10-32-25)20-12-34-35(14(20)2)17-5-3-16(31)4-6-17/h7-13,16-17,26H,3-6,31H2,1-2H3,(H,32,33)/t13-,16?,17?/m0/s1
InChIKeyZKXRPAGRVZMTSR-IGEOTXOUSA-N
MW517.98 g/mol
LogP6.72
Rot. Bonds6

About 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine

4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine (PubChem CID 54673595) has the molecular formula C26H27ClF3N5O and a molecular weight of 517.98 g/mol. Its IUPAC name is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine
PubChem CID54673595
Molecular FormulaC26H27ClF3N5O
Molecular Weight517.98 g/mol
Exact Mass517.19
IUPAC Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(N)CC1
InChIInChI=1S/C26H27ClF3N5O/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-33-25-18(19)9-15(10-32-25)20-12-34-35(14(20)2)17-5-3-16(31)4-6-17/h7-13,16-17,26H,3-6,31H2,1-2H3,(H,32,33)/t13-,16?,17?/m0/s1
InChIKeyZKXRPAGRVZMTSR-IGEOTXOUSA-N
XLogP6.72
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine?
The IUPAC name of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine (CID 54673595) is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(N)CC1.
What is the InChIKey of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine?
The InChIKey is ZKXRPAGRVZMTSR-IGEOTXOUSA-N. The full InChI is InChI=1S/C26H27ClF3N5O/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-33-25-18(19)9-15(10-32-25)20-12-34-35(14(20)2)17-5-3-16(31)4-6-17/h7-13,16-17,26H,3-6,31H2,1-2H3,(H,32,33)/t13-,16?,17?/m0/s1.
What are the key properties of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine?
4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine has a molecular weight of 517.98 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 54673595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).