(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid

C33H31F2N5O4 — CID 170313780

IUPAC(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N[C@@H]3CCN(C(=O)O)CC3(F)F)cc21
InChIInChI=1S/C33H31F2N5O4/c1-39-27-18-24(36-28-16-17-40(32(41)42)21-33(28,34)35)12-13-25(27)30(38-39)26-14-15-29(43-19-22-8-4-2-5-9-22)37-31(26)44-20-23-10-6-3-7-11-23/h2-15,18,28,36H,16-17,19-21H2,1H3,(H,41,42)/t28-/m1/s1
InChIKeyGJZPRJRJAKLRRV-MUUNZHRXSA-N
MW599.64 g/mol
LogP6.59
Rot. Bonds9

About (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid

(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 170313780) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID170313780
Molecular FormulaC33H31F2N5O4
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N[C@@H]3CCN(C(=O)O)CC3(F)F)cc21
InChIInChI=1S/C33H31F2N5O4/c1-39-27-18-24(36-28-16-17-40(32(41)42)21-33(28,34)35)12-13-25(27)30(38-39)26-14-15-29(43-19-22-8-4-2-5-9-22)37-31(26)44-20-23-10-6-3-7-11-23/h2-15,18,28,36H,16-17,19-21H2,1H3,(H,41,42)/t28-/m1/s1
InChIKeyGJZPRJRJAKLRRV-MUUNZHRXSA-N
XLogP6.59
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethylcarbamic acid
CID 124090805
2-[4-[(E)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethylcarbamic acid
CID 124090844
[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamic acid
CID 124090862
2-[4-[(E)-2-(2,6-difluorophenyl)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenoxy]ethylcarbamic acid
CID 124090879
2-[3-fluoro-4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethylcarbamic acid
CID 124090959
[(E)-5-(methylamino)-5-oxopent-3-enyl]-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamic acid
CID 134519212
[(E)-5-(methylamino)-5-oxopent-3-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 134519215
[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamic acid
CID 134519272
2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid
CID 134519298
2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl carbamate
CID 134519334
[(E)-4-(methylamino)-4-oxobut-2-enyl]-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamic acid
CID 134519385
[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 134519388

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid (CID 170313780) is (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N[C@@H]3CCN(C(=O)O)CC3(F)F)cc21.
What is the InChIKey of (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is GJZPRJRJAKLRRV-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-39-27-18-24(36-28-16-17-40(32(41)42)21-33(28,34)35)12-13-25(27)30(38-39)26-14-15-29(43-19-22-8-4-2-5-9-22)37-31(26)44-20-23-10-6-3-7-11-23/h2-15,18,28,36H,16-17,19-21H2,1H3,(H,41,42)/t28-/m1/s1.
What are the key properties of (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid?
(4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170313780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).