N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide

C37H35F4N7O2 — CID 78324840

IUPACN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C3CC3CC4)c21
InChIInChI=1S/C37H35F4N7O2/c1-37(2,50)12-11-23-8-10-24(25-5-4-6-27-33(25)47(3)46-36(27)42)31(43-23)29(15-19-13-21(38)17-22(39)14-19)44-30(49)18-48-34-26(32(45-48)35(40)41)9-7-20-16-28(20)34/h4-6,8,10,13-14,17,20,28-29,35,50H,7,9,15-16,18H2,1-3H3,(H2,42,46)(H,44,49)/t20?,28?,29-/m0/s1
InChIKeyUAAAOCJVPAFGBS-QVLNYQTGSA-N
MW685.73 g/mol
LogP5.90
Rot. Bonds8

About N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide (PubChem CID 78324840) has the molecular formula C37H35F4N7O2 and a molecular weight of 685.73 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
PubChem CID78324840
Molecular FormulaC37H35F4N7O2
Molecular Weight685.73 g/mol
Exact Mass685.28
IUPAC NameN-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
SMILESCn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C3CC3CC4)c21
InChIInChI=1S/C37H35F4N7O2/c1-37(2,50)12-11-23-8-10-24(25-5-4-6-27-33(25)47(3)46-36(27)42)31(43-23)29(15-19-13-21(38)17-22(39)14-19)44-30(49)18-48-34-26(32(45-48)35(40)41)9-7-20-16-28(20)34/h4-6,8,10,13-14,17,20,28-29,35,50H,7,9,15-16,18H2,1-3H3,(H2,42,46)(H,44,49)/t20?,28?,29-/m0/s1
InChIKeyUAAAOCJVPAFGBS-QVLNYQTGSA-N
XLogP5.90
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 55.90
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-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide (CID 78324840) is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide is Cn1nc(N)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C3CC3CC4)c21.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?
The InChIKey is UAAAOCJVPAFGBS-QVLNYQTGSA-N. The full InChI is InChI=1S/C37H35F4N7O2/c1-37(2,50)12-11-23-8-10-24(25-5-4-6-27-33(25)47(3)46-36(27)42)31(43-23)29(15-19-13-21(38)17-22(39)14-19)44-30(49)18-48-34-26(32(45-48)35(40)41)9-7-20-16-28(20)34/h4-6,8,10,13-14,17,20,28-29,35,50H,7,9,15-16,18H2,1-3H3,(H2,42,46)(H,44,49)/t20?,28?,29-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide has a molecular weight of 685.73 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide is sourced from PubChem (CID 78324840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).