4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid

C37H37F2N5O5 — CID 154203258

IUPAC4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESC[C@H](Oc1cnc(N2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C37H37F2N5O5/c1-22(23-12-14-43(15-13-23)37(46)47)49-25-17-40-35(41-18-25)44-19-31(30-16-24(38)10-11-33(30)39)34(20-44)42-36(45)48-21-32-28-8-4-2-6-26(28)27-7-3-5-9-29(27)32/h2-11,16-18,22-23,31-32,34H,12-15,19-21H2,1H3,(H,42,45)(H,46,47)/t22-,31+,34-/m0/s1
InChIKeyMIYNWUOBCCOVOY-RQYAYTELSA-N
MW669.73 g/mol
LogP6.42
Rot. Bonds8

About 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid

4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid (PubChem CID 154203258) has the molecular formula C37H37F2N5O5 and a molecular weight of 669.73 g/mol. Its IUPAC name is 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid
PubChem CID154203258
Molecular FormulaC37H37F2N5O5
Molecular Weight669.73 g/mol
Exact Mass669.28
IUPAC Name4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid
SMILESC[C@H](Oc1cnc(N2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C37H37F2N5O5/c1-22(23-12-14-43(15-13-23)37(46)47)49-25-17-40-35(41-18-25)44-19-31(30-16-24(38)10-11-33(30)39)34(20-44)42-36(45)48-21-32-28-8-4-2-6-26(28)27-7-3-5-9-29(27)32/h2-11,16-18,22-23,31-32,34H,12-15,19-21H2,1H3,(H,42,45)(H,46,47)/t22-,31+,34-/m0/s1
InChIKeyMIYNWUOBCCOVOY-RQYAYTELSA-N
XLogP6.42
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179880
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123809317
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179874
(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
CID 66696111
ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66693223
2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol
CID 123715013
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 87071603
4-methylbenzenesulfonic acid;propan-2-yl 4-[(2R)-1-[2-[(3S,4R)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
CID 46912630
benzyl 4-[ethyl-[2-[(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 71271946
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 178195988
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid (CID 154203258) is 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid is C[C@H](Oc1cnc(N2C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](c3cc(F)ccc3F)C2)nc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid?
The InChIKey is MIYNWUOBCCOVOY-RQYAYTELSA-N. The full InChI is InChI=1S/C37H37F2N5O5/c1-22(23-12-14-43(15-13-23)37(46)47)49-25-17-40-35(41-18-25)44-19-31(30-16-24(38)10-11-33(30)39)34(20-44)42-36(45)48-21-32-28-8-4-2-6-26(28)27-7-3-5-9-29(27)32/h2-11,16-18,22-23,31-32,34H,12-15,19-21H2,1H3,(H,42,45)(H,46,47)/t22-,31+,34-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid?
4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid has a molecular weight of 669.73 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154203258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).