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

C16H16ClFN10OS — CID 59436373

IUPAC(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C16H16ClFN10OS/c17-13-23-14(21-11-4-9(26-27-11)7-1-2-7)25-15(24-13)28-5-8(18)3-10(28)12(29)22-16-19-6-20-30-16/h4,6-8,10H,1-3,5H2,(H,19,20,22,29)(H2,21,23,24,25,26,27)/t8-,10+/m1/s1
InChIKeyISCKZFZNRAWUQO-SCZZXKLOSA-N
MW450.89 g/mol
LogP2.28
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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 59436373) has the molecular formula C16H16ClFN10OS and a molecular weight of 450.89 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-(1,2,4-thiadiazol-5-yl)pyrrolidine-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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID59436373
Molecular FormulaC16H16ClFN10OS
Molecular Weight450.89 g/mol
Exact Mass450.09
IUPAC Name(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Cl)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C16H16ClFN10OS/c17-13-23-14(21-11-4-9(26-27-11)7-1-2-7)25-15(24-13)28-5-8(18)3-10(28)12(29)22-16-19-6-20-30-16/h4,6-8,10H,1-3,5H2,(H,19,20,22,29)(H2,21,23,24,25,26,27)/t8-,10+/m1/s1
InChIKeyISCKZFZNRAWUQO-SCZZXKLOSA-N
XLogP2.28
TPSA137.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(1,2,4-thiadiazol-5-yl)pyrrolidine-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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 59436373) is (2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-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-(1,2,4-thiadiazol-5-yl)pyrrolidine-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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncns1)[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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is ISCKZFZNRAWUQO-SCZZXKLOSA-N. The full InChI is InChI=1S/C16H16ClFN10OS/c17-13-23-14(21-11-4-9(26-27-11)7-1-2-7)25-15(24-13)28-5-8(18)3-10(28)12(29)22-16-19-6-20-30-16/h4,6-8,10H,1-3,5H2,(H,19,20,22,29)(H2,21,23,24,25,26,27)/t8-,10+/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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).