N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C37H40ClN5O3 — CID 177368451

About N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368451) has the molecular formula C37H40ClN5O3 and a molecular weight of 638.21 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368451
• Molecular Formula: C37H40ClN5O3
• Molecular Weight: 638.21 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2c1cc(Cl)cnc1OCc1ccccc1)C(C1CC1)C1CC1
• InChI: InChI=1S/C37H40ClN5O3/c1-22(2)43-32(16-17-40-43)35(44)42-34(33(24-8-9-24)25-10-11-25)36(45)41-28-13-15-29-26(18-28)12-14-30(29)31-19-27(38)20-39-37(31)46-21-23-6-4-3-5-7-23/h3-7,13,15-20,22,24-25,30,33-34H,8-12,14,21H2,1-2H3,(H,41,45)(H,42,44)/t30?,34-/m0/s1
• InChIKey: FXNPVDVXKCKWDY-WQMUIRCLSA-N
• XLogP: 7.34
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368451) is N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CCC2c1cc(Cl)cnc1OCc1ccccc1)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is FXNPVDVXKCKWDY-WQMUIRCLSA-N. The full InChI is InChI=1S/C37H40ClN5O3/c1-22(2)43-32(16-17-40-43)35(44)42-34(33(24-8-9-24)25-10-11-25)36(45)41-28-13-15-29-26(18-28)12-14-30(29)31-19-27(38)20-39-37(31)46-21-23-6-4-3-5-7-23/h3-7,13,15-20,22,24-25,30,33-34H,8-12,14,21H2,1-2H3,(H,41,45)(H,42,44)/t30?,34-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 638.21 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(5-chloro-2-phenylmethoxy-3-pyridinyl)-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).