N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide

C29H31ClF3N5O2 — CID 23725236

IUPACN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)cc2c1Cl
InChIInChI=1S/C29H31ClF3N5O2/c1-18(2)26(36(15-7-14-34)27(39)21-10-12-22(13-11-21)29(31,32)33)24-16-23-25(30)19(3)35-38(23)28(40)37(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,34H2,1-3H3/t26-/m1/s1
InChIKeyHCFTZURKQSHNQZ-AREMUKBSSA-N
MW574.05 g/mol
LogP5.71
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide (PubChem CID 23725236) has the molecular formula C29H31ClF3N5O2 and a molecular weight of 574.05 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
PubChem CID23725236
Molecular FormulaC29H31ClF3N5O2
Molecular Weight574.05 g/mol
Exact Mass573.21
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
SMILESCc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)cc2c1Cl
InChIInChI=1S/C29H31ClF3N5O2/c1-18(2)26(36(15-7-14-34)27(39)21-10-12-22(13-11-21)29(31,32)33)24-16-23-25(30)19(3)35-38(23)28(40)37(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,34H2,1-3H3/t26-/m1/s1
InChIKeyHCFTZURKQSHNQZ-AREMUKBSSA-N
XLogP5.71
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide (CID 23725236) is N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide is Cc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(C(F)(F)F)cc3)cc2c1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HCFTZURKQSHNQZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31ClF3N5O2/c1-18(2)26(36(15-7-14-34)27(39)21-10-12-22(13-11-21)29(31,32)33)24-16-23-25(30)19(3)35-38(23)28(40)37(24)17-20-8-5-4-6-9-20/h4-6,8-13,16,18,26H,7,14-15,17,34H2,1-3H3/t26-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide?
N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 574.05 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-2-methylpropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 23725236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).