propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

C32H38ClFN4O3 — CID 71233487

IUPACpropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C32H38ClFN4O3/c1-5-36(25-15-17-38(21-25)30-26(12-9-16-35-30)32(40)41-22(3)4)19-23-10-7-11-24(18-23)20-37(6-2)31(39)29-27(33)13-8-14-28(29)34/h7-14,16,18,22,25H,5-6,15,17,19-21H2,1-4H3/t25-/m1/s1
InChIKeyRBRWXLBHCBPVRY-RUZDIDTESA-N
MW581.13 g/mol
LogP6.20
Rot. Bonds11

About propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 71233487) has the molecular formula C32H38ClFN4O3 and a molecular weight of 581.13 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID71233487
Molecular FormulaC32H38ClFN4O3
Molecular Weight581.13 g/mol
Exact Mass580.26
IUPAC Namepropan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C32H38ClFN4O3/c1-5-36(25-15-17-38(21-25)30-26(12-9-16-35-30)32(40)41-22(3)4)19-23-10-7-11-24(18-23)20-37(6-2)31(39)29-27(33)13-8-14-28(29)34/h7-14,16,18,22,25H,5-6,15,17,19-21H2,1-4H3/t25-/m1/s1
InChIKeyRBRWXLBHCBPVRY-RUZDIDTESA-N
XLogP6.20
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.13
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67322603
propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323251
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
propan-2-yl 2-[(3R)-3-[ethyl-[(2-pyridin-3-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323173
propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 123327216
propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 77266892
2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 141306596
propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470036
propan-2-yl 2-[3-[ethyl-[(4-phenylmethoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 77266799
propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate
CID 71233136
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 67322885

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 71233487) is propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCN(Cc1cccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)c1)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is RBRWXLBHCBPVRY-RUZDIDTESA-N. The full InChI is InChI=1S/C32H38ClFN4O3/c1-5-36(25-15-17-38(21-25)30-26(12-9-16-35-30)32(40)41-22(3)4)19-23-10-7-11-24(18-23)20-37(6-2)31(39)29-27(33)13-8-14-28(29)34/h7-14,16,18,22,25H,5-6,15,17,19-21H2,1-4H3/t25-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 581.13 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 71233487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).