N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C16H21F3N6 — CID 70724090

IUPACN-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCN1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C16H21F3N6/c1-2-6-24-7-3-8-25-13(11-24)9-12(23-25)10-21-15-20-5-4-14(22-15)16(17,18)19/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21,22)
InChIKeyMQIYSEKIPFFXAY-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.92
Rot. Bonds5

About N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 70724090) has the molecular formula C16H21F3N6 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID70724090
Molecular FormulaC16H21F3N6
Molecular Weight354.38 g/mol
Exact Mass354.18
IUPAC NameN-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCN1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C16H21F3N6/c1-2-6-24-7-3-8-25-13(11-24)9-12(23-25)10-21-15-20-5-4-14(22-15)16(17,18)19/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21,22)
InChIKeyMQIYSEKIPFFXAY-UHFFFAOYSA-N
XLogP2.92
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 70724090) is N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is CCCN1CCCn2nc(CNc3nccc(C(F)(F)F)n3)cc2C1.
What is the InChIKey of N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MQIYSEKIPFFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6/c1-2-6-24-7-3-8-25-13(11-24)9-12(23-25)10-21-15-20-5-4-14(22-15)16(17,18)19/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,20,21,22).
What are the key properties of N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 354.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 70724090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).