N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C29H29ClF2N6O3S — CID 121345125

IUPACN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C29H29ClF2N6O3S/c1-29(16-34-10-11-41-29)9-8-20-4-5-21(26(35-20)24(33)14-17-12-18(31)15-19(32)13-17)22-6-7-23(30)25-27(22)38(2)36-28(25)37-42(3,39)40/h4-7,12-13,15,24,34H,10-11,14,16,33H2,1-3H3,(H,36,37)/t24-,29+/m0/s1
InChIKeyLEQZYXLLOUFDHZ-PWUYWRBVSA-N
MW615.11 g/mol
LogP3.91
Rot. Bonds6

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 121345125) has the molecular formula C29H29ClF2N6O3S and a molecular weight of 615.11 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
PubChem CID121345125
Molecular FormulaC29H29ClF2N6O3S
Molecular Weight615.11 g/mol
Exact Mass614.17
IUPAC NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C29H29ClF2N6O3S/c1-29(16-34-10-11-41-29)9-8-20-4-5-21(26(35-20)24(33)14-17-12-18(31)15-19(32)13-17)22-6-7-23(30)25-27(22)38(2)36-28(25)37-42(3,39)40/h4-7,12-13,15,24,34H,10-11,14,16,33H2,1-3H3,(H,36,37)/t24-,29+/m0/s1
InChIKeyLEQZYXLLOUFDHZ-PWUYWRBVSA-N
XLogP3.91
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.11
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 121345125) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
The InChIKey is LEQZYXLLOUFDHZ-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H29ClF2N6O3S/c1-29(16-34-10-11-41-29)9-8-20-4-5-21(26(35-20)24(33)14-17-12-18(31)15-19(32)13-17)22-6-7-23(30)25-27(22)38(2)36-28(25)37-42(3,39)40/h4-7,12-13,15,24,34H,10-11,14,16,33H2,1-3H3,(H,36,37)/t24-,29+/m0/s1.
What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 615.11 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 121345125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).