N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C28H29FN8O3 — CID 135205138

IUPACN-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESC=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nn6c(c5C)OCCC6)c(F)c4)c23)C1
InChIInChI=1S/C28H29FN8O3/c1-3-22(38)36-11-8-19(15-36)32-26-23-20(7-9-30-25(23)33-34-26)17-5-6-18(21(29)13-17)14-31-27(39)24-16(2)28-37(35-24)10-4-12-40-28/h3,5-7,9,13,19H,1,4,8,10-12,14-15H2,2H3,(H,31,39)(H2,30,32,33,34)
InChIKeyVBRKJDBJPQKOEV-UHFFFAOYSA-N
MW544.59 g/mol
LogP3.18
Rot. Bonds7

About N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 135205138) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID135205138
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC NameN-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESC=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nn6c(c5C)OCCC6)c(F)c4)c23)C1
InChIInChI=1S/C28H29FN8O3/c1-3-22(38)36-11-8-19(15-36)32-26-23-20(7-9-30-25(23)33-34-26)17-5-6-18(21(29)13-17)14-31-27(39)24-16(2)28-37(35-24)10-4-12-40-28/h3,5-7,9,13,19H,1,4,8,10-12,14-15H2,2H3,(H,31,39)(H2,30,32,33,34)
InChIKeyVBRKJDBJPQKOEV-UHFFFAOYSA-N
XLogP3.18
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 135205138) is N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is C=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nn6c(c5C)OCCC6)c(F)c4)c23)C1.
What is the InChIKey of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is VBRKJDBJPQKOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-3-22(38)36-11-8-19(15-36)32-26-23-20(7-9-30-25(23)33-34-26)17-5-6-18(21(29)13-17)14-31-27(39)24-16(2)28-37(35-24)10-4-12-40-28/h3,5-7,9,13,19H,1,4,8,10-12,14-15H2,2H3,(H,31,39)(H2,30,32,33,34).
What are the key properties of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 135205138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).