6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide

C25H25FN8O — CID 165414545

IUPAC6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide
SMILESO=C(Nc1ccncc1F)c1cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2[nH]1
InChIInChI=1S/C25H25FN8O/c26-18-13-27-7-5-20(18)32-25(35)22-10-14-1-2-15(11-21(14)31-22)24-28-8-6-23(33-24)30-17-3-4-19-16(9-17)12-29-34-19/h1-2,5-8,10-11,13,16-17,19,29,31,34H,3-4,9,12H2,(H,27,32,35)(H,28,30,33)
InChIKeyGITLMYFOTVXRMX-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.47
Rot. Bonds5

About 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide

6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide (PubChem CID 165414545) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide
PubChem CID165414545
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide
SMILESO=C(Nc1ccncc1F)c1cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2[nH]1
InChIInChI=1S/C25H25FN8O/c26-18-13-27-7-5-20(18)32-25(35)22-10-14-1-2-15(11-21(14)31-22)24-28-8-6-23(33-24)30-17-3-4-19-16(9-17)12-29-34-19/h1-2,5-8,10-11,13,16-17,19,29,31,34H,3-4,9,12H2,(H,27,32,35)(H,28,30,33)
InChIKeyGITLMYFOTVXRMX-UHFFFAOYSA-N
XLogP3.47
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide (CID 165414545) is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide is O=C(Nc1ccncc1F)c1cc2ccc(-c3nccc(NC4CCC5NNCC5C4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide?
The InChIKey is GITLMYFOTVXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-18-13-27-7-5-20(18)32-25(35)22-10-14-1-2-15(11-21(14)31-22)24-28-8-6-23(33-24)30-17-3-4-19-16(9-17)12-29-34-19/h1-2,5-8,10-11,13,16-17,19,29,31,34H,3-4,9,12H2,(H,27,32,35)(H,28,30,33).
What are the key properties of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide?
6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(3-fluoro-4-pyridinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 165414545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).