(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine

C30H29FN8O — CID 177367885

IUPAC(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CN[C@H]4CCOC4)n3)cn2)c1
InChIInChI=1S/C30H29FN8O/c1-38-18-33-37-30(38)26-13-22(31)7-8-25(26)20-11-28(19-5-6-19)36-29(12-20)39-16-21(14-34-39)27-4-2-3-23(35-27)15-32-24-9-10-40-17-24/h2-4,7-8,11-14,16,18-19,24,32H,5-6,9-10,15,17H2,1H3/t24-/m0/s1
InChIKeyFLUKCKWPKMCVTP-DEOSSOPVSA-N
MW536.62 g/mol
LogP4.69
Rot. Bonds8

About (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine

(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine (PubChem CID 177367885) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine
PubChem CID177367885
Molecular FormulaC30H29FN8O
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CN[C@H]4CCOC4)n3)cn2)c1
InChIInChI=1S/C30H29FN8O/c1-38-18-33-37-30(38)26-13-22(31)7-8-25(26)20-11-28(19-5-6-19)36-29(12-20)39-16-21(14-34-39)27-4-2-3-23(35-27)15-32-24-9-10-40-17-24/h2-4,7-8,11-14,16,18-19,24,32H,5-6,9-10,15,17H2,1H3/t24-/m0/s1
InChIKeyFLUKCKWPKMCVTP-DEOSSOPVSA-N
XLogP4.69
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine with MolForge

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Related Compounds

(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 155925935
Il-94
CID 73348907
US9266891, III-19
CID 90161075
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 90292741
4-[4-[5-(1-Cyclopropylpyrazol-4-yl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]morpholine
CID 146316014
US10829493, Example 8
CID 155190337
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 13
CID 71471488
Trk-IN-21
CID 164886651
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine?
The IUPAC name of (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine (CID 177367885) is (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine.
What is the SMILES notation for (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine?
The canonical SMILES for (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CN[C@H]4CCOC4)n3)cn2)c1.
What is the InChIKey of (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine?
The InChIKey is FLUKCKWPKMCVTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN8O/c1-38-18-33-37-30(38)26-13-22(31)7-8-25(26)20-11-28(19-5-6-19)36-29(12-20)39-16-21(14-34-39)27-4-2-3-23(35-27)15-32-24-9-10-40-17-24/h2-4,7-8,11-14,16,18-19,24,32H,5-6,9-10,15,17H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine?
(3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine has a molecular weight of 536.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxolan-3-amine is sourced from PubChem (CID 177367885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).