N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide

C25H26FN5OS2 — CID 25103434

IUPACN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H26FN5OS2/c1-15-12-27-24(33-15)30-21-10-19(31-13-25(26,14-31)17-4-5-17)11-22(29-21)34-20-8-6-18(7-9-20)28-23(32)16-2-3-16/h6-12,16-17H,2-5,13-14H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyRXPVCEFDSWJTBK-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.03
Rot. Bonds8

About N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 25103434) has the molecular formula C25H26FN5OS2 and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
PubChem CID25103434
Molecular FormulaC25H26FN5OS2
Molecular Weight495.65 g/mol
Exact Mass495.16
IUPAC NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C25H26FN5OS2/c1-15-12-27-24(33-15)30-21-10-19(31-13-25(26,14-31)17-4-5-17)11-22(29-21)34-20-8-6-18(7-9-20)28-23(32)16-2-3-16/h6-12,16-17H,2-5,13-14H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyRXPVCEFDSWJTBK-UHFFFAOYSA-N
XLogP6.03
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-{2-[3-(5-Cyclopropyl-2-fluoro-phenyl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-acetamide
CID 150457222
Cyclopropanecarboxylic acid [4-(2-{2-[3-(3-tert-butyl-phenyl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-amide
CID 162454407
N-(4-(4-(1,2,4-thiadiazol-5-ylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1y1)pyrimidin-2-ylthio)phenyl)-3,3,3-trifluoropropanamide
CID 25052722
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
CID 25052746
N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 25095682
N-(4-(4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-ylthio)phenyl)-3,3,3-trifluoropropanamide
CID 25117155
N-(4-(4-(1,2,4-Thiadiazol-5-ylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 25117156
N-(4-(4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 25117157
1-cyclopropyl-2-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]ethanone
CID 58183102
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 59006955
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 59006963
N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
CID 59352879

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 25103434) is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The InChIKey is RXPVCEFDSWJTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS2/c1-15-12-27-24(33-15)30-21-10-19(31-13-25(26,14-31)17-4-5-17)11-22(29-21)34-20-8-6-18(7-9-20)28-23(32)16-2-3-16/h6-12,16-17H,2-5,13-14H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 495.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).