(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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C23H28F2N10O3S — CID 59436433

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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436433) has the molecular formula C23H28F2N10O3S and a molecular weight of 562.61 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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 59436433
• Molecular Formula: C23H28F2N10O3S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.20
• 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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nccs1)[C@@H]1C[C@H](OCC(F)F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C23H28F2N10O3S/c24-17(25)12-38-14-9-16(19(36)28-23-26-3-8-39-23)35(11-14)22-30-20(27-18-10-15(32-33-18)13-1-2-13)29-21(31-22)34-4-6-37-7-5-34/h3,8,10,13-14,16-17H,1-2,4-7,9,11-12H2,(H,26,28,36)(H2,27,29,30,31,32,33)/t14-,16-/m0/s1
• InChIKey: HVJUWIGBDGLRHC-HOCLYGCPSA-N
• XLogP: 2.38
• TPSA: 146.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436433) 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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is HVJUWIGBDGLRHC-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H28F2N10O3S/c24-17(25)12-38-14-9-16(19(36)28-23-26-3-8-39-23)35(11-14)22-30-20(27-18-10-15(32-33-18)13-1-2-13)29-21(31-22)34-4-6-37-7-5-34/h3,8,10,13-14,16-17H,1-2,4-7,9,11-12H2,(H,26,28,36)(H2,27,29,30,31,32,33)/t14-,16-/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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 2.38, 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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).