2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide

C38H40N8O2 — CID 158238048

IUPAC2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILES[2H][C@@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1.[2H][C@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1
InChIInChI=1S/2C19H20N4O/c2*20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h2*1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t2*14-/m10/s1/i2*14D
InChIKeyGFFBYCZYYWYALF-ACYWKIQRSA-N
MW642.80 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide

2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide (PubChem CID 158238048) has the molecular formula C38H40N8O2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
PubChem CID158238048
Molecular FormulaC38H40N8O2
Molecular Weight642.80 g/mol
Exact Mass642.34
IUPAC Name2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide
SMILES[2H][C@@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1.[2H][C@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1
InChIInChI=1S/2C19H20N4O/c2*20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h2*1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t2*14-/m10/s1/i2*14D
InChIKeyGFFBYCZYYWYALF-ACYWKIQRSA-N
XLogP5.18
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Niraparib
CID 24958200
Niraparib Tosylate
CID 78357761
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958198
3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
CID 11690363
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
6H-Pyrazolo[3,5-kl]acridine-5-carboxamide, N,N'-[methyliminobis(3,1-propanediyl)] bis[2-[2-(dimethylamino)ethyl]-
CID 135426709
Niraparib tosylate monohydrate
CID 74763937
c-Niraparib
CID 124081212
14-[2-(Dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800005
14-[2-(Diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800007
(R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958199
6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 44419952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide (CID 158238048) is 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide is [2H][C@@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1.[2H][C@]1(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CCCNC1.
What is the InChIKey of 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
The InChIKey is GFFBYCZYYWYALF-ACYWKIQRSA-N. The full InChI is InChI=1S/2C19H20N4O/c2*20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h2*1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t2*14-/m10/s1/i2*14D.
What are the key properties of 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide?
2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide has a molecular weight of 642.80 g/mol, XLogP of 5.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide;2-[4-[(3S)-3-deuteriopiperidin-3-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 158238048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).