N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C28H36FN9O2 — CID 122517788

IUPACN-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@H]4CCNC[C@@H]4F)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C28H36FN9O2/c1-4-24(39)37-11-9-19(16-37)26(40)33-20-7-5-6-18(12-20)13-31-28-36-27(34-23-8-10-30-15-22(23)29)35-25-21(17(2)3)14-32-38(25)28/h4-7,12,14,17,19,22-23,30H,1,8-11,13,15-16H2,2-3H3,(H,33,40)(H2,31,34,35,36)/t19?,22-,23-/m0/s1
InChIKeyKGHZKXNQBOKOPW-MXQSGTKOSA-N
MW549.66 g/mol
LogP2.94
Rot. Bonds9

About N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 122517788) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID122517788
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC NameN-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@H]4CCNC[C@@H]4F)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C28H36FN9O2/c1-4-24(39)37-11-9-19(16-37)26(40)33-20-7-5-6-18(12-20)13-31-28-36-27(34-23-8-10-30-15-22(23)29)35-25-21(17(2)3)14-32-38(25)28/h4-7,12,14,17,19,22-23,30H,1,8-11,13,15-16H2,2-3H3,(H,33,40)(H2,31,34,35,36)/t19?,22-,23-/m0/s1
InChIKeyKGHZKXNQBOKOPW-MXQSGTKOSA-N
XLogP2.94
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 122517788) is N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(N[C@H]4CCNC[C@@H]4F)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is KGHZKXNQBOKOPW-MXQSGTKOSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-4-24(39)37-11-9-19(16-37)26(40)33-20-7-5-6-18(12-20)13-31-28-36-27(34-23-8-10-30-15-22(23)29)35-25-21(17(2)3)14-32-38(25)28/h4-7,12,14,17,19,22-23,30H,1,8-11,13,15-16H2,2-3H3,(H,33,40)(H2,31,34,35,36)/t19?,22-,23-/m0/s1.
What are the key properties of N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 122517788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).