N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

C27H28FN7O3 — CID 135204609

IUPACN-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)C)no5)c(F)c4)c23)C1
InChIInChI=1S/C27H28FN7O3/c1-4-23(36)31-18-8-10-35(14-18)26-24-19(7-9-29-25(24)32-33-26)16-5-6-17(20(28)11-16)13-30-27(37)22-12-21(15(2)3)34-38-22/h4-7,9,11-12,15,18H,1,8,10,13-14H2,2-3H3,(H,30,37)(H,31,36)(H,29,32,33)/t18-/m1/s1
InChIKeyXJEDAKDQGWXPAZ-GOSISDBHSA-N
MW517.57 g/mol
LogP3.69
Rot. Bonds8

About N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 135204609) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
PubChem CID135204609
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC NameN-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESC=CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)C)no5)c(F)c4)c23)C1
InChIInChI=1S/C27H28FN7O3/c1-4-23(36)31-18-8-10-35(14-18)26-24-19(7-9-29-25(24)32-33-26)16-5-6-17(20(28)11-16)13-30-27(37)22-12-21(15(2)3)34-38-22/h4-7,9,11-12,15,18H,1,8,10,13-14H2,2-3H3,(H,30,37)(H,31,36)(H,29,32,33)/t18-/m1/s1
InChIKeyXJEDAKDQGWXPAZ-GOSISDBHSA-N
XLogP3.69
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 135204609) is N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is C=CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5cc(C(C)C)no5)c(F)c4)c23)C1.
What is the InChIKey of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The InChIKey is XJEDAKDQGWXPAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-4-23(36)31-18-8-10-35(14-18)26-24-19(7-9-29-25(24)32-33-26)16-5-6-17(20(28)11-16)13-30-27(37)22-12-21(15(2)3)34-38-22/h4-7,9,11-12,15,18H,1,8,10,13-14H2,2-3H3,(H,30,37)(H,31,36)(H,29,32,33)/t18-/m1/s1.
What are the key properties of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 135204609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).