17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C34H28FN5O4 — CID 58743973

IUPAC17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C34H28FN5O4/c1-38(12-10-20-6-4-5-11-37-20)34(42)24-18-40-26-16-28-22(21-7-2-3-8-27(21)43-28)15-29(26)44-33-30(40)23(32(24)41)14-25(35)31(33)39-13-9-19(36)17-39/h2-8,11,14-16,18-19H,9-10,12-13,17,36H2,1H3
InChIKeyIRNPTTWRQMMUKK-UHFFFAOYSA-N
MW589.63 g/mol
LogP5.38
Rot. Bonds5

About 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58743973) has the molecular formula C34H28FN5O4 and a molecular weight of 589.63 g/mol. Its IUPAC name is 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

Compound Name17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
PubChem CID58743973
Molecular FormulaC34H28FN5O4
Molecular Weight589.63 g/mol
Exact Mass589.21
IUPAC Name17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C34H28FN5O4/c1-38(12-10-20-6-4-5-11-37-20)34(42)24-18-40-26-16-28-22(21-7-2-3-8-27(21)43-28)15-29(26)44-33-30(40)23(32(24)41)14-25(35)31(33)39-13-9-19(36)17-39/h2-8,11,14-16,18-19H,9-10,12-13,17,36H2,1H3
InChIKeyIRNPTTWRQMMUKK-UHFFFAOYSA-N
XLogP5.38
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58743973) is 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is IRNPTTWRQMMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O4/c1-38(12-10-20-6-4-5-11-37-20)34(42)24-18-40-26-16-28-22(21-7-2-3-8-27(21)43-28)15-29(26)44-33-30(40)23(32(24)41)14-25(35)31(33)39-13-9-19(36)17-39/h2-8,11,14-16,18-19H,9-10,12-13,17,36H2,1H3.
What are the key properties of 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 589.63 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58743973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).