(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid

C29H36FN5O3 — CID 134431318

IUPAC(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12
InChIInChI=1S/C29H36FN5O3/c1-18(2)13-22-15-26(28(36)34-11-6-4-5-7-19(34)3)31-27-16-25(32-35(22)27)23-9-8-21(14-24(23)30)33-12-10-20(17-33)29(37)38/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,37,38)/t19-,20+/m1/s1
InChIKeyOJKJSAOHDKHHOP-UXHICEINSA-N
MW521.64 g/mol
LogP5.05
Rot. Bonds6

About (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 134431318) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID134431318
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12
InChIInChI=1S/C29H36FN5O3/c1-18(2)13-22-15-26(28(36)34-11-6-4-5-7-19(34)3)31-27-16-25(32-35(22)27)23-9-8-21(14-24(23)30)33-12-10-20(17-33)29(37)38/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,37,38)/t19-,20+/m1/s1
InChIKeyOJKJSAOHDKHHOP-UXHICEINSA-N
XLogP5.05
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid (CID 134431318) is (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid is CC(C)Cc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)nn12.
What is the InChIKey of (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OJKJSAOHDKHHOP-UXHICEINSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-18(2)13-22-15-26(28(36)34-11-6-4-5-7-19(34)3)31-27-16-25(32-35(22)27)23-9-8-21(14-24(23)30)33-12-10-20(17-33)29(37)38/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,37,38)/t19-,20+/m1/s1.
What are the key properties of (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134431318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).