cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

C31H30FN9O4 — CID 167408023

About cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408023) has the molecular formula C31H30FN9O4 and a molecular weight of 611.64 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167408023
• Molecular Formula: C31H30FN9O4
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.24
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• SMILES: COCn1nnc([C@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)[C@@H]6C[C@@H]6F)ccc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C31H30FN9O4/c1-44-18-41-37-28(36-38-41)27(19-5-3-2-4-6-19)39-11-13-40(14-12-39)31(43)25-15-20(9-10-33-25)30-35-24-16-21(7-8-26(24)45-30)34-29(42)22-17-23(22)32/h2-10,15-16,22-23,27H,11-14,17-18H2,1H3,(H,34,42)/t22-,23+,27+/m1/s1
• InChIKey: LFSMDNOIGFMJNW-KHVXQDHOSA-N
• XLogP: 3.32
• TPSA: 144.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408023) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is COCn1nnc([C@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)[C@@H]6C[C@@H]6F)ccc5o4)ccn3)CC2)n1.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is LFSMDNOIGFMJNW-KHVXQDHOSA-N. The full InChI is InChI=1S/C31H30FN9O4/c1-44-18-41-37-28(36-38-41)27(19-5-3-2-4-6-19)39-11-13-40(14-12-39)31(43)25-15-20(9-10-33-25)30-35-24-16-21(7-8-26(24)45-30)34-29(42)22-17-23(22)32/h2-10,15-16,22-23,27H,11-14,17-18H2,1H3,(H,34,42)/t22-,23+,27+/m1/s1.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 611.64 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).