2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide

C28H27Cl2F3N6O2 — CID 57390800

IUPAC2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27Cl2F3N6O2/c1-27(2,34)26(40)38-22-10-16(15-5-7-17(8-6-15)41-14-28(31,32)33)13-35-25(22)39-9-3-4-23(39)24-36-20-11-18(29)19(30)12-21(20)37-24/h5-8,10-13,23H,3-4,9,14,34H2,1-2H3,(H,36,37)(H,38,40)/t23-/m0/s1
InChIKeyBAUOIBKYDAJGMV-QHCPKHFHSA-N
MW607.46 g/mol
LogP6.89
Rot. Bonds7

About 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide

2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 57390800) has the molecular formula C28H27Cl2F3N6O2 and a molecular weight of 607.46 g/mol. Its IUPAC name is 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide
PubChem CID57390800
Molecular FormulaC28H27Cl2F3N6O2
Molecular Weight607.46 g/mol
Exact Mass606.15
IUPAC Name2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C28H27Cl2F3N6O2/c1-27(2,34)26(40)38-22-10-16(15-5-7-17(8-6-15)41-14-28(31,32)33)13-35-25(22)39-9-3-4-23(39)24-36-20-11-18(29)19(30)12-21(20)37-24/h5-8,10-13,23H,3-4,9,14,34H2,1-2H3,(H,36,37)(H,38,40)/t23-/m0/s1
InChIKeyBAUOIBKYDAJGMV-QHCPKHFHSA-N
XLogP6.89
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.46
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide (CID 57390800) is 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide is CC(C)(N)C(=O)Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is BAUOIBKYDAJGMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27Cl2F3N6O2/c1-27(2,34)26(40)38-22-10-16(15-5-7-17(8-6-15)41-14-28(31,32)33)13-35-25(22)39-9-3-4-23(39)24-36-20-11-18(29)19(30)12-21(20)37-24/h5-8,10-13,23H,3-4,9,14,34H2,1-2H3,(H,36,37)(H,38,40)/t23-/m0/s1.
What are the key properties of 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide?
2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 607.46 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 57390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).