(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

C24H30F2N12O2 — CID 59436306

IUPAC(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
SMILESO=C(Nc1cnccn1)[C@@H]1CC(F)(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H30F2N12O2/c25-24(26)12-17(20(40)29-19-13-27-3-4-28-19)38(14-24)23-32-21(30-18-11-16(34-35-18)15-1-2-15)31-22(33-23)37-7-5-36(6-8-37)9-10-39/h3-4,11,13,15,17,39H,1-2,5-10,12,14H2,(H,28,29,40)(H2,30,31,32,33,34,35)/t17-/m0/s1
InChIKeyQQFRHORXGMBWMF-KRWDZBQOSA-N
MW556.58 g/mol
LogP0.97
Rot. Bonds9

About (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

(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 (PubChem CID 59436306) has the molecular formula C24H30F2N12O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59436306
Molecular FormulaC24H30F2N12O2
Molecular Weight556.58 g/mol
Exact Mass556.26
IUPAC Name(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
SMILESO=C(Nc1cnccn1)[C@@H]1CC(F)(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H30F2N12O2/c25-24(26)12-17(20(40)29-19-13-27-3-4-28-19)38(14-24)23-32-21(30-18-11-16(34-35-18)15-1-2-15)31-22(33-23)37-7-5-36(6-8-37)9-10-39/h3-4,11,13,15,17,39H,1-2,5-10,12,14H2,(H,28,29,40)(H2,30,31,32,33,34,35)/t17-/m0/s1
InChIKeyQQFRHORXGMBWMF-KRWDZBQOSA-N
XLogP0.97
TPSA164.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cnccn1)[C@@H]1CC(F)(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of (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?
The InChIKey is QQFRHORXGMBWMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30F2N12O2/c25-24(26)12-17(20(40)29-19-13-27-3-4-28-19)38(14-24)23-32-21(30-18-11-16(34-35-18)15-1-2-15)31-22(33-23)37-7-5-36(6-8-37)9-10-39/h3-4,11,13,15,17,39H,1-2,5-10,12,14H2,(H,28,29,40)(H2,30,31,32,33,34,35)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.58 g/mol, XLogP of 0.97, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59436306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).