N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C22H18F4N6 — CID 20626456

IUPACN-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCNCC4)c2c1
InChIInChI=1S/C22H18F4N6/c23-12-5-6-18-15(11-12)21(32-31-18)30-20-14-7-9-27-10-8-17(14)28-19(29-20)13-3-1-2-4-16(13)22(24,25)26/h1-6,11,27H,7-10H2,(H2,28,29,30,31,32)
InChIKeyXRIGDPRAIROQBG-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.61
Rot. Bonds3

About N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 20626456) has the molecular formula C22H18F4N6 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID20626456
Molecular FormulaC22H18F4N6
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCNCC4)c2c1
InChIInChI=1S/C22H18F4N6/c23-12-5-6-18-15(11-12)21(32-31-18)30-20-14-7-9-27-10-8-17(14)28-19(29-20)13-3-1-2-4-16(13)22(24,25)26/h1-6,11,27H,7-10H2,(H2,28,29,30,31,32)
InChIKeyXRIGDPRAIROQBG-UHFFFAOYSA-N
XLogP4.61
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 20626456) is N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Fc1ccc2[nH]nc(Nc3nc(-c4ccccc4C(F)(F)F)nc4c3CCNCC4)c2c1.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is XRIGDPRAIROQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6/c23-12-5-6-18-15(11-12)21(32-31-18)30-20-14-7-9-27-10-8-17(14)28-19(29-20)13-3-1-2-4-16(13)22(24,25)26/h1-6,11,27H,7-10H2,(H2,28,29,30,31,32).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 442.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 20626456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).