(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C24H26ClF2N5O3 — CID 11649104

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C24H26ClF2N5O3/c1-23(2)12-32(10-20(33)31-6-4-24(26,27)13-31)19(11-35-23)22(34)30-17-8-14(25)7-16-15-3-5-28-9-18(15)29-21(16)17/h3,5,7-9,19,29H,4,6,10-13H2,1-2H3,(H,30,34)/t19-/m0/s1
InChIKeyKPMFAGQRRPYDHJ-IBGZPJMESA-N
MW505.95 g/mol
LogP3.65
Rot. Bonds4

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11649104) has the molecular formula C24H26ClF2N5O3 and a molecular weight of 505.95 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11649104
Molecular FormulaC24H26ClF2N5O3
Molecular Weight505.95 g/mol
Exact Mass505.17
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C24H26ClF2N5O3/c1-23(2)12-32(10-20(33)31-6-4-24(26,27)13-31)19(11-35-23)22(34)30-17-8-14(25)7-16-15-3-5-28-9-18(15)29-21(16)17/h3,5,7-9,19,29H,4,6,10-13H2,1-2H3,(H,30,34)/t19-/m0/s1
InChIKeyKPMFAGQRRPYDHJ-IBGZPJMESA-N
XLogP3.65
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11649104) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is KPMFAGQRRPYDHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClF2N5O3/c1-23(2)12-32(10-20(33)31-6-4-24(26,27)13-31)19(11-35-23)22(34)30-17-8-14(25)7-16-15-3-5-28-9-18(15)29-21(16)17/h3,5,7-9,19,29H,4,6,10-13H2,1-2H3,(H,30,34)/t19-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11649104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).