N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

C27H31FN8O3 — CID 135204285

IUPACN-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N5CC[C@@H](NC(=O)N(C)C)C5)c34)cc2F)on1
InChIInChI=1S/C27H31FN8O3/c1-15(2)21-12-22(39-34-21)26(37)30-13-17-6-5-16(11-20(17)28)19-7-9-29-24-23(19)25(33-32-24)36-10-8-18(14-36)31-27(38)35(3)4/h5-7,9,11-12,15,18H,8,10,13-14H2,1-4H3,(H,30,37)(H,31,38)(H,29,32,33)/t18-/m1/s1
InChIKeyPNQWZRWYPLEVMX-GOSISDBHSA-N
MW534.60 g/mol
LogP3.66
Rot. Bonds7

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

N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 135204285) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
PubChem CID135204285
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC NameN-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N5CC[C@@H](NC(=O)N(C)C)C5)c34)cc2F)on1
InChIInChI=1S/C27H31FN8O3/c1-15(2)21-12-22(39-34-21)26(37)30-13-17-6-5-16(11-20(17)28)19-7-9-29-24-23(19)25(33-32-24)36-10-8-18(14-36)31-27(38)35(3)4/h5-7,9,11-12,15,18H,8,10,13-14H2,1-4H3,(H,30,37)(H,31,38)(H,29,32,33)/t18-/m1/s1
InChIKeyPNQWZRWYPLEVMX-GOSISDBHSA-N
XLogP3.66
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 135204285) is N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is CC(C)c1cc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(N5CC[C@@H](NC(=O)N(C)C)C5)c34)cc2F)on1.
What is the InChIKey of N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The InChIKey is PNQWZRWYPLEVMX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-15(2)21-12-22(39-34-21)26(37)30-13-17-6-5-16(11-20(17)28)19-7-9-29-24-23(19)25(33-32-24)36-10-8-18(14-36)31-27(38)35(3)4/h5-7,9,11-12,15,18H,8,10,13-14H2,1-4H3,(H,30,37)(H,31,38)(H,29,32,33)/t18-/m1/s1.
What are the key properties of N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 135204285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).