2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C29H31F6N5O8 — CID 175784953

IUPAC2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CC(=O)O)C(=O)NCc1cc2cnccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O4.2C2HF3O2/c1-16(24(33)27-14-20-11-19-13-26-9-7-21(19)29-20)28-25(34)22-12-18(17-5-3-2-4-6-17)8-10-30(22)15-23(31)32;2*3-2(4,5)1(6)7/h2-7,9,11,13,16,18,22,29H,8,10,12,14-15H2,1H3,(H,27,33)(H,28,34)(H,31,32);2*(H,6,7)/t16-,18+,22-;;/m1../s1
InChIKeyHQMQBWDJNNSXFG-DALAWRNFSA-N
MW691.58 g/mol
LogP3.28
Rot. Bonds8

About 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175784953) has the molecular formula C29H31F6N5O8 and a molecular weight of 691.58 g/mol. Its IUPAC name is 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID175784953
Molecular FormulaC29H31F6N5O8
Molecular Weight691.58 g/mol
Exact Mass691.21
IUPAC Name2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CC(=O)O)C(=O)NCc1cc2cnccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O4.2C2HF3O2/c1-16(24(33)27-14-20-11-19-13-26-9-7-21(19)29-20)28-25(34)22-12-18(17-5-3-2-4-6-17)8-10-30(22)15-23(31)32;2*3-2(4,5)1(6)7/h2-7,9,11,13,16,18,22,29H,8,10,12,14-15H2,1H3,(H,27,33)(H,28,34)(H,31,32);2*(H,6,7)/t16-,18+,22-;;/m1../s1
InChIKeyHQMQBWDJNNSXFG-DALAWRNFSA-N
XLogP3.28
TPSA202.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.58
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 175784953) is 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is C[C@@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1CC(=O)O)C(=O)NCc1cc2cnccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HQMQBWDJNNSXFG-DALAWRNFSA-N. The full InChI is InChI=1S/C25H29N5O4.2C2HF3O2/c1-16(24(33)27-14-20-11-19-13-26-9-7-21(19)29-20)28-25(34)22-12-18(17-5-3-2-4-6-17)8-10-30(22)15-23(31)32;2*3-2(4,5)1(6)7/h2-7,9,11,13,16,18,22,29H,8,10,12,14-15H2,1H3,(H,27,33)(H,28,34)(H,31,32);2*(H,6,7)/t16-,18+,22-;;/m1../s1.
What are the key properties of 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 691.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175784953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).