(1S,4S)-1-tert-butyl-5-[3-fluoro-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

C34H30F2N8O2 — CID 68666069

IUPAC(1S,4S)-1-tert-butyl-5-[3-fluoro-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
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2
InChIInChI=1S/C34H30F2N8O2/c1-33(2,3)34-15-21(17-43(34)32(45)46)42(18-34)20-4-5-23(26(36)14-20)27-10-13-38-31-28(22-6-7-25(35)30-24(22)16-39-40-30)29(41-44(27)31)19-8-11-37-12-9-19/h4-14,16,21H,15,17-18H2,1-3H3,(H,39,40)(H,45,46)/t21-,34+/m0/s1
InChIKeyKOJBXKHXUDAOKM-ZCWHBTPQSA-N
MW620.66 g/mol
LogP6.64
Rot. Bonds4

About (1S,4S)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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 68666069) has the molecular formula C34H30F2N8O2 and a molecular weight of 620.66 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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 CID68666069
Molecular FormulaC34H30F2N8O2
Molecular Weight620.66 g/mol
Exact Mass620.25
IUPAC Name(1S,4S)-1-tert-butyl-5-[3-fluoro-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
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2
InChIInChI=1S/C34H30F2N8O2/c1-33(2,3)34-15-21(17-43(34)32(45)46)42(18-34)20-4-5-23(26(36)14-20)27-10-13-38-31-28(22-6-7-25(35)30-24(22)16-39-40-30)29(41-44(27)31)19-8-11-37-12-9-19/h4-14,16,21H,15,17-18H2,1-3H3,(H,39,40)(H,45,46)/t21-,34+/m0/s1
InChIKeyKOJBXKHXUDAOKM-ZCWHBTPQSA-N
XLogP6.64
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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 68666069) is (1S,4S)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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 CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(c1ccc(-c3ccnc4c(-c5ccc(F)c6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c1)C2.
What is the InChIKey of (1S,4S)-1-tert-butyl-5-[3-fluoro-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 KOJBXKHXUDAOKM-ZCWHBTPQSA-N. The full InChI is InChI=1S/C34H30F2N8O2/c1-33(2,3)34-15-21(17-43(34)32(45)46)42(18-34)20-4-5-23(26(36)14-20)27-10-13-38-31-28(22-6-7-25(35)30-24(22)16-39-40-30)29(41-44(27)31)19-8-11-37-12-9-19/h4-14,16,21H,15,17-18H2,1-3H3,(H,39,40)(H,45,46)/t21-,34+/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-5-[3-fluoro-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)-1-tert-butyl-5-[3-fluoro-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 620.66 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-5-[3-fluoro-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 68666069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).