N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide

C34H38Cl2FN5O5 — CID 175200348

About N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide

N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide (PubChem CID 175200348) has the molecular formula C34H38Cl2FN5O5 and a molecular weight of 686.61 g/mol. Its IUPAC name is N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
• PubChem CID: 175200348
• Molecular Formula: C34H38Cl2FN5O5
• Molecular Weight: 686.61 g/mol
• Exact Mass: 685.22
• IUPAC Name: N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
• SMILES: COCc1cc(C(=O)NC2(c3ccc(CNC(CO)CO)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)ncc1CN[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C34H38Cl2FN5O5/c1-46-19-21-12-29(40-16-22(21)15-39-28-13-27(28)37)32(45)42-34(11-5-7-25(31(34)36)24-6-3-4-8-26(24)35)30-10-9-20(33(41-30)47-2)14-38-23(17-43)18-44/h3-12,16,23,27-28,31,38-39,43-44H,13-15,17-19H2,1-2H3,(H,42,45)/t27-,28+,31?,34?/m0/s1
• InChIKey: FQDKEXYTFGHBTI-FSDQOWIASA-N
• XLogP: 3.81
• TPSA: 137.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide (CID 175200348) is N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide is COCc1cc(C(=O)NC2(c3ccc(CNC(CO)CO)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)ncc1CN[C@@H]1C[C@@H]1F.

What is the InChIKey of N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The InChIKey is FQDKEXYTFGHBTI-FSDQOWIASA-N. The full InChI is InChI=1S/C34H38Cl2FN5O5/c1-46-19-21-12-29(40-16-22(21)15-39-28-13-27(28)37)32(45)42-34(11-5-7-25(31(34)36)24-6-3-4-8-26(24)35)30-10-9-20(33(41-30)47-2)14-38-23(17-43)18-44/h3-12,16,23,27-28,31,38-39,43-44H,13-15,17-19H2,1-2H3,(H,42,45)/t27-,28+,31?,34?/m0/s1.

What are the key properties of N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide has a molecular weight of 686.61 g/mol, XLogP of 3.81, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-5-(2-chlorophenyl)-1-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-6-methoxy-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175200348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).