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

C24H29F2N11O3 — CID 59436416

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@H](OCC(F)F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H29F2N11O3/c25-18(26)13-40-15-9-17(21(38)29-20-11-27-3-4-28-20)37(12-15)24-32-22(30-19-10-16(34-35-19)14-1-2-14)31-23(33-24)36-5-7-39-8-6-36/h3-4,10-11,14-15,17-18H,1-2,5-9,12-13H2,(H,28,29,38)(H2,30,31,32,33,34,35)/t15-,17-/m0/s1
InChIKeyREDJOGPTMKOTLH-RDJZCZTQSA-N
MW557.57 g/mol
LogP1.71
Rot. Bonds10

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

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436416) has the molecular formula C24H29F2N11O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436416
Molecular FormulaC24H29F2N11O3
Molecular Weight557.57 g/mol
Exact Mass557.24
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@H](OCC(F)F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H29F2N11O3/c25-18(26)13-40-15-9-17(21(38)29-20-11-27-3-4-28-20)37(12-15)24-32-22(30-19-10-16(34-35-19)14-1-2-14)31-23(33-24)36-5-7-39-8-6-36/h3-4,10-11,14-15,17-18H,1-2,5-9,12-13H2,(H,28,29,38)(H2,30,31,32,33,34,35)/t15-,17-/m0/s1
InChIKeyREDJOGPTMKOTLH-RDJZCZTQSA-N
XLogP1.71
TPSA159.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 46856247
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 57680705
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 25205138
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 25205141
(2S,4R)-1-(4-Chloro-6-(3-cyclopropyl-1H-pyrazol-5-ylamino)-1,3,5-triazin-2-yl)-4-fluoro-N-(pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 25205142
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 25205306
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 25205307
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 25207409
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 59436304
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-difluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 59436306
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 59436308
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 59436314

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436416) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide is O=C(Nc1cnccn1)[C@@H]1C[C@H](OCC(F)F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is REDJOGPTMKOTLH-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H29F2N11O3/c25-18(26)13-40-15-9-17(21(38)29-20-11-27-3-4-28-20)37(12-15)24-32-22(30-19-10-16(34-35-19)14-1-2-14)31-23(33-24)36-5-7-39-8-6-36/h3-4,10-11,14-15,17-18H,1-2,5-9,12-13H2,(H,28,29,38)(H2,30,31,32,33,34,35)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).