N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide

C20H26F2N4O2 — CID 146430161

IUPACN-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(F)(F)C1)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(C)N3)C1
InChIInChI=1S/C20H26F2N4O2/c1-19(2)7-12-6-13(10-23-16(12)24-19)18(28)26-5-4-15(11-26)25(3)17(27)14-8-20(21,22)9-14/h6,10,14-15H,4-5,7-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyQUOIAAVRRXXDBR-HNNXBMFYSA-N
MW392.45 g/mol
LogP2.55
Rot. Bonds3

About N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide

N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide (PubChem CID 146430161) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
PubChem CID146430161
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC NameN-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(F)(F)C1)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(C)N3)C1
InChIInChI=1S/C20H26F2N4O2/c1-19(2)7-12-6-13(10-23-16(12)24-19)18(28)26-5-4-15(11-26)25(3)17(27)14-8-20(21,22)9-14/h6,10,14-15H,4-5,7-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyQUOIAAVRRXXDBR-HNNXBMFYSA-N
XLogP2.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide (CID 146430161) is N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1CC(F)(F)C1)[C@H]1CCN(C(=O)c2cnc3c(c2)CC(C)(C)N3)C1.
What is the InChIKey of N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide?
The InChIKey is QUOIAAVRRXXDBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-19(2)7-12-6-13(10-23-16(12)24-19)18(28)26-5-4-15(11-26)25(3)17(27)14-8-20(21,22)9-14/h6,10,14-15H,4-5,7-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide?
N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 146430161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).