(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C29H28FN7O — CID 66899461

IUPAC(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2c(-c3ccncc3)nn3c(C4CCC(N5C[C@@H]6C[C@H]5CO6)CC4)ccnc23)c2cn[nH]c12
InChIInChI=1S/C29H28FN7O/c30-24-6-5-22(23-14-33-34-28(23)24)26-27(18-7-10-31-11-8-18)35-37-25(9-12-32-29(26)37)17-1-3-19(4-2-17)36-15-21-13-20(36)16-38-21/h5-12,14,17,19-21H,1-4,13,15-16H2,(H,33,34)/t17?,19?,20-,21-/m0/s1
InChIKeyMMFUFINGTLEFDR-BOWFFMLLSA-N
MW509.59 g/mol
LogP4.97
Rot. Bonds4

About (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 66899461) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID66899461
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2c(-c3ccncc3)nn3c(C4CCC(N5C[C@@H]6C[C@H]5CO6)CC4)ccnc23)c2cn[nH]c12
InChIInChI=1S/C29H28FN7O/c30-24-6-5-22(23-14-33-34-28(23)24)26-27(18-7-10-31-11-8-18)35-37-25(9-12-32-29(26)37)17-1-3-19(4-2-17)36-15-21-13-20(36)16-38-21/h5-12,14,17,19-21H,1-4,13,15-16H2,(H,33,34)/t17?,19?,20-,21-/m0/s1
InChIKeyMMFUFINGTLEFDR-BOWFFMLLSA-N
XLogP4.97
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 66899461) is (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1ccc(-c2c(-c3ccncc3)nn3c(C4CCC(N5C[C@@H]6C[C@H]5CO6)CC4)ccnc23)c2cn[nH]c12.
What is the InChIKey of (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MMFUFINGTLEFDR-BOWFFMLLSA-N. The full InChI is InChI=1S/C29H28FN7O/c30-24-6-5-22(23-14-33-34-28(23)24)26-27(18-7-10-31-11-8-18)35-37-25(9-12-32-29(26)37)17-1-3-19(4-2-17)36-15-21-13-20(36)16-38-21/h5-12,14,17,19-21H,1-4,13,15-16H2,(H,33,34)/t17?,19?,20-,21-/m0/s1.
What are the key properties of (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 509.59 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 66899461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).