N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide

C22H27Cl2FN6O2 — CID 170310195

IUPACN-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)C3CCCN3)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2FN6O2/c1-12(14-5-4-13(23)9-15(14)24)28-20-16(25)10-27-22(30-20)31-8-6-17(19(32)11-31)29-21(33)18-3-2-7-26-18/h4-5,9-10,12,17-19,26,32H,2-3,6-8,11H2,1H3,(H,29,33)(H,27,28,30)/t12-,17+,18?,19-/m1/s1
InChIKeyDVZUMNJMGUQCBT-ZJUSBEFVSA-N
MW497.40 g/mol
LogP2.90
Rot. Bonds6

About N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide

N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 170310195) has the molecular formula C22H27Cl2FN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID170310195
Molecular FormulaC22H27Cl2FN6O2
Molecular Weight497.40 g/mol
Exact Mass496.16
IUPAC NameN-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)C3CCCN3)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2FN6O2/c1-12(14-5-4-13(23)9-15(14)24)28-20-16(25)10-27-22(30-20)31-8-6-17(19(32)11-31)29-21(33)18-3-2-7-26-18/h4-5,9-10,12,17-19,26,32H,2-3,6-8,11H2,1H3,(H,29,33)(H,27,28,30)/t12-,17+,18?,19-/m1/s1
InChIKeyDVZUMNJMGUQCBT-ZJUSBEFVSA-N
XLogP2.90
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309918
[(3R,4S)-1-[4-[1-(2,4-dichlorophenyl)ethylamino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309925
tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 169253335
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 170404269
(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 169233804
3-[2-[(3R)-1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287378
tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 169253274
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide (CID 170310195) is N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide is C[C@@H](Nc1nc(N2CC[C@H](NC(=O)C3CCCN3)[C@H](O)C2)ncc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is DVZUMNJMGUQCBT-ZJUSBEFVSA-N. The full InChI is InChI=1S/C22H27Cl2FN6O2/c1-12(14-5-4-13(23)9-15(14)24)28-20-16(25)10-27-22(30-20)31-8-6-17(19(32)11-31)29-21(33)18-3-2-7-26-18/h4-5,9-10,12,17-19,26,32H,2-3,6-8,11H2,1H3,(H,29,33)(H,27,28,30)/t12-,17+,18?,19-/m1/s1.
What are the key properties of N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide?
N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).