[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone

C33H36FN7O2 — CID 168765987

IUPAC[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCCC1CN(C(=O)c2cnc3c(C)c(-c4cc5ccc(-c6cccc(O)c6F)nc5n4CC4CC4)nn3c2)C(CC)[C@@H]1N
InChIInChI=1S/C33H36FN7O2/c1-4-20-16-40(25(5-2)29(20)35)33(43)22-14-36-31-18(3)30(38-41(31)17-22)26-13-21-11-12-24(23-7-6-8-27(42)28(23)34)37-32(21)39(26)15-19-9-10-19/h6-8,11-14,17,19-20,25,29,42H,4-5,9-10,15-16,35H2,1-3H3/t20?,25?,29-/m1/s1
InChIKeyNDOZHNQYMHXLRT-UCDZCMRKSA-N
MW581.70 g/mol
LogP5.56
Rot. Bonds7

About [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone

[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 168765987) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID168765987
Molecular FormulaC33H36FN7O2
Molecular Weight581.70 g/mol
Exact Mass581.29
IUPAC Name[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCCC1CN(C(=O)c2cnc3c(C)c(-c4cc5ccc(-c6cccc(O)c6F)nc5n4CC4CC4)nn3c2)C(CC)[C@@H]1N
InChIInChI=1S/C33H36FN7O2/c1-4-20-16-40(25(5-2)29(20)35)33(43)22-14-36-31-18(3)30(38-41(31)17-22)26-13-21-11-12-24(23-7-6-8-27(42)28(23)34)37-32(21)39(26)15-19-9-10-19/h6-8,11-14,17,19-20,25,29,42H,4-5,9-10,15-16,35H2,1-3H3/t20?,25?,29-/m1/s1
InChIKeyNDOZHNQYMHXLRT-UCDZCMRKSA-N
XLogP5.56
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 168765987) is [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone is CCC1CN(C(=O)c2cnc3c(C)c(-c4cc5ccc(-c6cccc(O)c6F)nc5n4CC4CC4)nn3c2)C(CC)[C@@H]1N.
What is the InChIKey of [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is NDOZHNQYMHXLRT-UCDZCMRKSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-4-20-16-40(25(5-2)29(20)35)33(43)22-14-36-31-18(3)30(38-41(31)17-22)26-13-21-11-12-24(23-7-6-8-27(42)28(23)34)37-32(21)39(26)15-19-9-10-19/h6-8,11-14,17,19-20,25,29,42H,4-5,9-10,15-16,35H2,1-3H3/t20?,25?,29-/m1/s1.
What are the key properties of [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 581.70 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-2,4-diethylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 168765987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).