1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one

C28H32F3N5O3 — CID 157356522

IUPAC1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one
SMILESCc1cc2c(cn1)C(O[C@H]1CN(C3CCOC3)CC1CC(=O)CNc1n[nH]c3ccc(C(F)(F)F)cc13)CC2
InChIInChI=1S/C28H32F3N5O3/c1-16-8-17-2-5-25(23(17)12-32-16)39-26-14-36(20-6-7-38-15-20)13-18(26)9-21(37)11-33-27-22-10-19(28(29,30)31)3-4-24(22)34-35-27/h3-4,8,10,12,18,20,25-26H,2,5-7,9,11,13-15H2,1H3,(H2,33,34,35)/t18?,20?,25?,26-/m0/s1
InChIKeyBIDMMTFJPNOCIW-ACGXNFJMSA-N
MW543.59 g/mol
LogP4.45
Rot. Bonds8

About 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one

1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one (PubChem CID 157356522) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one
PubChem CID157356522
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one
SMILESCc1cc2c(cn1)C(O[C@H]1CN(C3CCOC3)CC1CC(=O)CNc1n[nH]c3ccc(C(F)(F)F)cc13)CC2
InChIInChI=1S/C28H32F3N5O3/c1-16-8-17-2-5-25(23(17)12-32-16)39-26-14-36(20-6-7-38-15-20)13-18(26)9-21(37)11-33-27-22-10-19(28(29,30)31)3-4-24(22)34-35-27/h3-4,8,10,12,18,20,25-26H,2,5-7,9,11,13-15H2,1H3,(H2,33,34,35)/t18?,20?,25?,26-/m0/s1
InChIKeyBIDMMTFJPNOCIW-ACGXNFJMSA-N
XLogP4.45
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one?
The IUPAC name of 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one (CID 157356522) is 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one.
What is the SMILES notation for 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one?
The canonical SMILES for 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one is Cc1cc2c(cn1)C(O[C@H]1CN(C3CCOC3)CC1CC(=O)CNc1n[nH]c3ccc(C(F)(F)F)cc13)CC2.
What is the InChIKey of 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one?
The InChIKey is BIDMMTFJPNOCIW-ACGXNFJMSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-16-8-17-2-5-25(23(17)12-32-16)39-26-14-36(20-6-7-38-15-20)13-18(26)9-21(37)11-33-27-22-10-19(28(29,30)31)3-4-24(22)34-35-27/h3-4,8,10,12,18,20,25-26H,2,5-7,9,11,13-15H2,1H3,(H2,33,34,35)/t18?,20?,25?,26-/m0/s1.
What are the key properties of 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one?
1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one has a molecular weight of 543.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)oxy]-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]propan-2-one is sourced from PubChem (CID 157356522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).