N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

C35H40F2N6O2 — CID 25176012

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1NC1CCOCC1
InChIInChI=1S/C35H40F2N6O2/c36-25-17-24(18-26(37)20-25)16-23-5-8-32-31(19-23)34(41-40-32)39-35(44)30-7-6-28(21-33(30)38-27-9-14-45-15-10-27)43-13-3-4-29(43)22-42-11-1-2-12-42/h5-8,17-21,27,29,38H,1-4,9-16,22H2,(H2,39,40,41,44)/t29-/m0/s1
InChIKeyPSUPUSQFRMBGRJ-LJAQVGFWSA-N
MW614.74 g/mol
LogP6.34
Rot. Bonds9

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (PubChem CID 25176012) has the molecular formula C35H40F2N6O2 and a molecular weight of 614.74 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
PubChem CID25176012
Molecular FormulaC35H40F2N6O2
Molecular Weight614.74 g/mol
Exact Mass614.32
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1NC1CCOCC1
InChIInChI=1S/C35H40F2N6O2/c36-25-17-24(18-26(37)20-25)16-23-5-8-32-31(19-23)34(41-40-32)39-35(44)30-7-6-28(21-33(30)38-27-9-14-45-15-10-27)43-13-3-4-29(43)22-42-11-1-2-12-42/h5-8,17-21,27,29,38H,1-4,9-16,22H2,(H2,39,40,41,44)/t29-/m0/s1
InChIKeyPSUPUSQFRMBGRJ-LJAQVGFWSA-N
XLogP6.34
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide (CID 25176012) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCC[C@H]2CN2CCCC2)cc1NC1CCOCC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
The InChIKey is PSUPUSQFRMBGRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H40F2N6O2/c36-25-17-24(18-26(37)20-25)16-23-5-8-32-31(19-23)34(41-40-32)39-35(44)30-7-6-28(21-33(30)38-27-9-14-45-15-10-27)43-13-3-4-29(43)22-42-11-1-2-12-42/h5-8,17-21,27,29,38H,1-4,9-16,22H2,(H2,39,40,41,44)/t29-/m0/s1.
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide has a molecular weight of 614.74 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 25176012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).