(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C30H22ClFN8O2 — CID 68666332

IUPAC(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C30H22ClFN8O2/c31-23-12-17(38-14-19-11-18(38)15-39(19)30(41)42)1-2-21(23)25-7-10-34-29-26(20-3-4-24(32)28-22(20)13-35-36-28)27(37-40(25)29)16-5-8-33-9-6-16/h1-10,12-13,18-19H,11,14-15H2,(H,35,36)(H,41,42)/t18-,19-/m0/s1
InChIKeyNLCFFELUQPHJJT-OALUTQOASA-N
MW581.01 g/mol
LogP5.74
Rot. Bonds4

About (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68666332) has the molecular formula C30H22ClFN8O2 and a molecular weight of 581.01 g/mol. Its IUPAC name is (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68666332
Molecular FormulaC30H22ClFN8O2
Molecular Weight581.01 g/mol
Exact Mass580.15
IUPAC Name(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C30H22ClFN8O2/c31-23-12-17(38-14-19-11-18(38)15-39(19)30(41)42)1-2-21(23)25-7-10-34-29-26(20-3-4-24(32)28-22(20)13-35-36-28)27(37-40(25)29)16-5-8-33-9-6-16/h1-10,12-13,18-19H,11,14-15H2,(H,35,36)(H,41,42)/t18-,19-/m0/s1
InChIKeyNLCFFELUQPHJJT-OALUTQOASA-N
XLogP5.74
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 68666332) is (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1.
What is the InChIKey of (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NLCFFELUQPHJJT-OALUTQOASA-N. The full InChI is InChI=1S/C30H22ClFN8O2/c31-23-12-17(38-14-19-11-18(38)15-39(19)30(41)42)1-2-21(23)25-7-10-34-29-26(20-3-4-24(32)28-22(20)13-35-36-28)27(37-40(25)29)16-5-8-33-9-6-16/h1-10,12-13,18-19H,11,14-15H2,(H,35,36)(H,41,42)/t18-,19-/m0/s1.
What are the key properties of (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 581.01 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[3-chloro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68666332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).