N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

C30H23ClF7N5O4S — CID 118955292

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
InChIInChI=1S/C30H23ClF7N5O4S/c1-43-25-20(5-6-21(31)23(25)26(41-43)42-48(2,46)47)19-4-3-18(7-8-28(45)13-29(34,35)14-28)39-24(19)22(40-27(44)30(36,37)38)11-15-9-16(32)12-17(33)10-15/h3-6,9-10,12,22,45H,11,13-14H2,1-2H3,(H,40,44)(H,41,42)/t22-/m0/s1
InChIKeyOJRFPJKAMCTUAP-QFIPXVFZSA-N
MW718.05 g/mol
LogP5.41
Rot. Bonds7

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 118955292) has the molecular formula C30H23ClF7N5O4S and a molecular weight of 718.05 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID118955292
Molecular FormulaC30H23ClF7N5O4S
Molecular Weight718.05 g/mol
Exact Mass717.10
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
InChIInChI=1S/C30H23ClF7N5O4S/c1-43-25-20(5-6-21(31)23(25)26(41-43)42-48(2,46)47)19-4-3-18(7-8-28(45)13-29(34,35)14-28)39-24(19)22(40-27(44)30(36,37)38)11-15-9-16(32)12-17(33)10-15/h3-6,9-10,12,22,45H,11,13-14H2,1-2H3,(H,40,44)(H,41,42)/t22-/m0/s1
InChIKeyOJRFPJKAMCTUAP-QFIPXVFZSA-N
XLogP5.41
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.05
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (CID 118955292) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is OJRFPJKAMCTUAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H23ClF7N5O4S/c1-43-25-20(5-6-21(31)23(25)26(41-43)42-48(2,46)47)19-4-3-18(7-8-28(45)13-29(34,35)14-28)39-24(19)22(40-27(44)30(36,37)38)11-15-9-16(32)12-17(33)10-15/h3-6,9-10,12,22,45H,11,13-14H2,1-2H3,(H,40,44)(H,41,42)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 718.05 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118955292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).