(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C18H18ClFN10O — CID 25205142

IUPAC(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@@H](F)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C18H18ClFN10O/c19-16-25-17(24-13-6-11(28-29-13)9-1-2-9)27-18(26-16)30-8-10(20)5-12(30)15(31)23-14-7-21-3-4-22-14/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,22,23,31)(H2,24,25,26,27,28,29)/t10-,12+/m1/s1
InChIKeyCYFVUELHXOWHES-PWSUYJOCSA-N
MW444.86 g/mol
LogP2.21
Rot. Bonds6

About (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 25205142) has the molecular formula C18H18ClFN10O and a molecular weight of 444.86 g/mol. Its IUPAC name is (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID25205142
Molecular FormulaC18H18ClFN10O
Molecular Weight444.86 g/mol
Exact Mass444.13
IUPAC Name(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@@H](F)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C18H18ClFN10O/c19-16-25-17(24-13-6-11(28-29-13)9-1-2-9)27-18(26-16)30-8-10(20)5-12(30)15(31)23-14-7-21-3-4-22-14/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,22,23,31)(H2,24,25,26,27,28,29)/t10-,12+/m1/s1
InChIKeyCYFVUELHXOWHES-PWSUYJOCSA-N
XLogP2.21
TPSA137.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 25205142) is (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is O=C(Nc1cnccn1)[C@@H]1C[C@@H](F)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is CYFVUELHXOWHES-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H18ClFN10O/c19-16-25-17(24-13-6-11(28-29-13)9-1-2-9)27-18(26-16)30-8-10(20)5-12(30)15(31)23-14-7-21-3-4-22-14/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,22,23,31)(H2,24,25,26,27,28,29)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 444.86 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25205142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).