N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C26H25F5N4O3 — CID 174238136

IUPACN-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESO=C(N[C@@]1(CO)CCC(F)(F)C1)C1CCc2c(-c3cccc(OC(F)F)c3)nn(-c3ccc(F)cn3)c2C1
InChIInChI=1S/C26H25F5N4O3/c27-17-5-7-21(32-12-17)35-20-11-16(23(37)33-25(14-36)8-9-26(30,31)13-25)4-6-19(20)22(34-35)15-2-1-3-18(10-15)38-24(28)29/h1-3,5,7,10,12,16,24,36H,4,6,8-9,11,13-14H2,(H,33,37)/t16?,25-/m0/s1
InChIKeyCHTRFQKLADJXIP-JIKORUOASA-N
MW536.50 g/mol
LogP4.45
Rot. Bonds7

About N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide

N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174238136) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID174238136
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC NameN-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESO=C(N[C@@]1(CO)CCC(F)(F)C1)C1CCc2c(-c3cccc(OC(F)F)c3)nn(-c3ccc(F)cn3)c2C1
InChIInChI=1S/C26H25F5N4O3/c27-17-5-7-21(32-12-17)35-20-11-16(23(37)33-25(14-36)8-9-26(30,31)13-25)4-6-19(20)22(34-35)15-2-1-3-18(10-15)38-24(28)29/h1-3,5,7,10,12,16,24,36H,4,6,8-9,11,13-14H2,(H,33,37)/t16?,25-/m0/s1
InChIKeyCHTRFQKLADJXIP-JIKORUOASA-N
XLogP4.45
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 174238136) is N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is O=C(N[C@@]1(CO)CCC(F)(F)C1)C1CCc2c(-c3cccc(OC(F)F)c3)nn(-c3ccc(F)cn3)c2C1.
What is the InChIKey of N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is CHTRFQKLADJXIP-JIKORUOASA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-17-5-7-21(32-12-17)35-20-11-16(23(37)33-25(14-36)8-9-26(30,31)13-25)4-6-19(20)22(34-35)15-2-1-3-18(10-15)38-24(28)29/h1-3,5,7,10,12,16,24,36H,4,6,8-9,11,13-14H2,(H,33,37)/t16?,25-/m0/s1.
What are the key properties of N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174238136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).