N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C22H31FN4O3 — CID 23797419

IUPACN-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)C1CC1)C1CC(C(=O)NCCN)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H31FN4O3/c1-14(2)12-26(21(29)15-3-4-15)18-11-19(20(28)25-10-9-24)27(13-18)22(30)16-5-7-17(23)8-6-16/h5-8,14-15,18-19H,3-4,9-13,24H2,1-2H3,(H,25,28)
InChIKeyMKVSZRQSDPZXPV-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.38
Rot. Bonds8

About N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 23797419) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID23797419
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC NameN-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)C1CC1)C1CC(C(=O)NCCN)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H31FN4O3/c1-14(2)12-26(21(29)15-3-4-15)18-11-19(20(28)25-10-9-24)27(13-18)22(30)16-5-7-17(23)8-6-16/h5-8,14-15,18-19H,3-4,9-13,24H2,1-2H3,(H,25,28)
InChIKeyMKVSZRQSDPZXPV-UHFFFAOYSA-N
XLogP1.38
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23991649
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 23964370
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 23741945
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 23964594
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
N-(2-aminoethyl)-1-benzoyl-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23770863
(2R)-1-acetyl-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23906764

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 23797419) is N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is CC(C)CN(C(=O)C1CC1)C1CC(C(=O)NCCN)N(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is MKVSZRQSDPZXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-14(2)12-26(21(29)15-3-4-15)18-11-19(20(28)25-10-9-24)27(13-18)22(30)16-5-7-17(23)8-6-16/h5-8,14-15,18-19H,3-4,9-13,24H2,1-2H3,(H,25,28).
What are the key properties of N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23797419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).