6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

C40H48ClF2N7O6 — CID 146477068

IUPAC6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C4CCC4C(=O)NC(C(=O)N4CCC(O)C4)C(C)(C)C)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H48ClF2N7O6/c1-22(32-29(42)11-10-28(41)33(32)43)56-31-19-24(20-45-35(31)44)36(52)46-25-7-5-23(6-8-25)38(54)49-17-15-48(16-18-49)30-12-9-27(30)37(53)47-34(40(2,3)4)39(55)50-14-13-26(51)21-50/h5-8,10-11,19-20,22,26-27,30,34,51H,9,12-18,21H2,1-4H3,(H2,44,45)(H,46,52)(H,47,53)/t22-,26?,27?,30?,34?/m0/s1
InChIKeyTYNNFYWFNPGDJG-QQXSUAIVSA-N
MW796.32 g/mol
LogP4.65
Rot. Bonds10

About 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide

6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 146477068) has the molecular formula C40H48ClF2N7O6 and a molecular weight of 796.32 g/mol. Its IUPAC name is 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID146477068
Molecular FormulaC40H48ClF2N7O6
Molecular Weight796.32 g/mol
Exact Mass795.33
IUPAC Name6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C4CCC4C(=O)NC(C(=O)N4CCC(O)C4)C(C)(C)C)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C40H48ClF2N7O6/c1-22(32-29(42)11-10-28(41)33(32)43)56-31-19-24(20-45-35(31)44)36(52)46-25-7-5-23(6-8-25)38(54)49-17-15-48(16-18-49)30-12-9-27(30)37(53)47-34(40(2,3)4)39(55)50-14-13-26(51)21-50/h5-8,10-11,19-20,22,26-27,30,34,51H,9,12-18,21H2,1-4H3,(H2,44,45)(H,46,52)(H,47,53)/t22-,26?,27?,30?,34?/m0/s1
InChIKeyTYNNFYWFNPGDJG-QQXSUAIVSA-N
XLogP4.65
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.32
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 146477068) is 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is C[C@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C4CCC4C(=O)NC(C(=O)N4CCC(O)C4)C(C)(C)C)CC3)cc2)cnc1N)c1c(F)ccc(Cl)c1F.
What is the InChIKey of 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is TYNNFYWFNPGDJG-QQXSUAIVSA-N. The full InChI is InChI=1S/C40H48ClF2N7O6/c1-22(32-29(42)11-10-28(41)33(32)43)56-31-19-24(20-45-35(31)44)36(52)46-25-7-5-23(6-8-25)38(54)49-17-15-48(16-18-49)30-12-9-27(30)37(53)47-34(40(2,3)4)39(55)50-14-13-26(51)21-50/h5-8,10-11,19-20,22,26-27,30,34,51H,9,12-18,21H2,1-4H3,(H2,44,45)(H,46,52)(H,47,53)/t22-,26?,27?,30?,34?/m0/s1.
What are the key properties of 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide?
6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 796.32 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethoxy]-N-[4-[4-[2-[[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]cyclobutyl]piperazine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146477068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).