cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide

C30H24F4N6O4 — CID 118333558

IUPACcis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H24F4N6O4/c1-15(41)24-12-40(25-5-3-18(9-21(24)25)37-19-10-35-14-36-11-19)13-26(42)22-7-17(31)8-23(22)29(43)38-28-20-4-2-16(30(32,33)34)6-27(20)44-39-28/h2-6,9-12,14,17,22-23,37H,7-8,13H2,1H3,(H,38,39,43)/t17-,22?,23+/m0/s1
InChIKeyXPGJUXYJQQFLPP-RBNURNQNSA-N
MW608.55 g/mol
LogP6.11
Rot. Bonds8

About cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide

cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide (PubChem CID 118333558) has the molecular formula C30H24F4N6O4 and a molecular weight of 608.55 g/mol. Its IUPAC name is cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide
PubChem CID118333558
Molecular FormulaC30H24F4N6O4
Molecular Weight608.55 g/mol
Exact Mass608.18
IUPAC Namecis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C30H24F4N6O4/c1-15(41)24-12-40(25-5-3-18(9-21(24)25)37-19-10-35-14-36-11-19)13-26(42)22-7-17(31)8-23(22)29(43)38-28-20-4-2-16(30(32,33)34)6-27(20)44-39-28/h2-6,9-12,14,17,22-23,37H,7-8,13H2,1H3,(H,38,39,43)/t17-,22?,23+/m0/s1
InChIKeyXPGJUXYJQQFLPP-RBNURNQNSA-N
XLogP6.11
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide (CID 118333558) is cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide is CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide?
The InChIKey is XPGJUXYJQQFLPP-RBNURNQNSA-N. The full InChI is InChI=1S/C30H24F4N6O4/c1-15(41)24-12-40(25-5-3-18(9-21(24)25)37-19-10-35-14-36-11-19)13-26(42)22-7-17(31)8-23(22)29(43)38-28-20-4-2-16(30(32,33)34)6-27(20)44-39-28/h2-6,9-12,14,17,22-23,37H,7-8,13H2,1H3,(H,38,39,43)/t17-,22?,23+/m0/s1.
What are the key properties of cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide?
cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide has a molecular weight of 608.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-2-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 118333558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).