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

C23H24FN5OS2 — CID 25095682

IUPACN-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@H](F)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C23H24FN5OS2/c1-14-12-25-23(31-14)28-20-10-18(29-9-8-16(24)13-29)11-21(27-20)32-19-6-4-17(5-7-19)26-22(30)15-2-3-15/h4-7,10-12,15-16H,2-3,8-9,13H2,1H3,(H,26,30)(H,25,27,28)/t16-/m0/s1
InChIKeyRCTDAHHGLIHNQQ-INIZCTEOSA-N
MW469.61 g/mol
LogP5.64
Rot. Bonds7

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

N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 25095682) has the molecular formula C23H24FN5OS2 and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
PubChem CID25095682
Molecular FormulaC23H24FN5OS2
Molecular Weight469.61 g/mol
Exact Mass469.14
IUPAC NameN-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCc1cnc(Nc2cc(N3CC[C@H](F)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1
InChIInChI=1S/C23H24FN5OS2/c1-14-12-25-23(31-14)28-20-10-18(29-9-8-16(24)13-29)11-21(27-20)32-19-6-4-17(5-7-19)26-22(30)15-2-3-15/h4-7,10-12,15-16H,2-3,8-9,13H2,1H3,(H,26,30)(H,25,27,28)/t16-/m0/s1
InChIKeyRCTDAHHGLIHNQQ-INIZCTEOSA-N
XLogP5.64
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 25095682) is N-[4-[[4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is Cc1cnc(Nc2cc(N3CC[C@H](F)C3)cc(Sc3ccc(NC(=O)C4CC4)cc3)n2)s1.
What is the InChIKey of N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
The InChIKey is RCTDAHHGLIHNQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN5OS2/c1-14-12-25-23(31-14)28-20-10-18(29-9-8-16(24)13-29)11-21(27-20)32-19-6-4-17(5-7-19)26-22(30)15-2-3-15/h4-7,10-12,15-16H,2-3,8-9,13H2,1H3,(H,26,30)(H,25,27,28)/t16-/m0/s1.
What are the key properties of N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide?
N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25095682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).